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ANALYTICONDISCOVERY-ZINC08296539

 MMsINC code: MMs00039446
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(CC(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1)C
InChI:   InChI=1/C22H23N3O4S/c1-29-15-6-3-13(4-7-15)14-5-8-17-16(11-14)22(28)25-10-9-18(20(25)21(27)24-17)23-19(26)12-30-2/h3-8,11,18,20H,9-10,12H2,1-2H3,(H,23,26)(H,24,27)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -5.76777  SlogP: 2.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931556  Sterimol/B1: 2.30303  Sterimol/B2: 4.32212  Sterimol/B3: 5.8999
  Sterimol/B4: 7.18077  Sterimol/L: 22.2315 
 
 Surface and Volume Properties
  Accessible surface: 703.137  Positive charged surface: 432.391  Negative charged surface: 259.655  Volume: 390
  Hydrophobic surface: 523.151  Hydrophilic surface: 179.986
 
 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.