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ANALYTICONDISCOVERY-ZINC03840441

 MMsINC code: MMs00027242
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S(CC(=O)NC1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1)C
InChI:   InChI=1/C23H25N3O4S/c1-30-17-6-3-14(4-7-17)15-5-8-19-18(11-15)23(29)26-10-9-16(24-21(27)13-31-2)12-20(26)22(28)25-19/h3-8,11,16,20H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,28)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -5.96954  SlogP: 2.7667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301659  Sterimol/B1: 2.05893  Sterimol/B2: 2.66609  Sterimol/B3: 4.46102
  Sterimol/B4: 8.19423  Sterimol/L: 23.8738 
 
 Surface and Volume Properties
  Accessible surface: 720.559  Positive charged surface: 446.053  Negative charged surface: 263.415  Volume: 406.5
  Hydrophobic surface: 541.271  Hydrophilic surface: 179.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.