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PUBCHEM-ZINC00960324

 MMsINC code: MMs02744476
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1cc(nc1N1CC(OC(C1)C)C)-c1cc(NC(=O)Cc2ccccc2)ccc1
InChI:   InChI=1/C23H25N3O2S/c1-16-13-26(14-17(2)28-16)23-25-21(15-29-23)19-9-6-10-20(12-19)24-22(27)11-18-7-4-3-5-8-18/h3-10,12,15-17H,11,13-14H2,1-2H3,(H,24,27)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.1562  SlogP: 4.60487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299739  Sterimol/B1: 2.97909  Sterimol/B2: 3.52626  Sterimol/B3: 4.15856
  Sterimol/B4: 6.12565  Sterimol/L: 22.2842 
 
 Surface and Volume Properties
  Accessible surface: 721.319  Positive charged surface: 448.558  Negative charged surface: 272.762  Volume: 395
  Hydrophobic surface: 606.421  Hydrophilic surface: 114.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.