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PUBCHEM-ZINC05883105

 MMsINC code: MMs03427268
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(N(C(CC)c1ccccc1)Cc1[nH]cnc1)c1ccc(OCCCC)cc1
InChI:   InChI=1/C23H29N3O3S/c1-3-5-15-29-21-11-13-22(14-12-21)30(27,28)26(17-20-16-24-18-25-20)23(4-2)19-9-7-6-8-10-19/h6-14,16,18,23H,3-5,15,17H2,1-2H3,(H,24,25)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -5.21494  SlogP: 5.2927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646523  Sterimol/B1: 4.1189  Sterimol/B2: 4.42543  Sterimol/B3: 4.87998
  Sterimol/B4: 6.75725  Sterimol/L: 19.9538 
 
 Surface and Volume Properties
  Accessible surface: 690.302  Positive charged surface: 464.87  Negative charged surface: 225.432  Volume: 416.125
  Hydrophobic surface: 561.697  Hydrophilic surface: 128.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.