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PUBCHEM-ZINC04457293

 MMsINC code: MMs03121953
Type: Neutral
Formula: C20H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C12CC3CC(C1)CC(C2)C3)CC(C)C
InChI:   InChI=1/C20H29N3O2S/c1-13(2)11-23(12-17(24)22-19-21-3-4-26-19)18(25)20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,13-16H,5-12H2,1-2H3,(H,21,22,24)/t14-,15+,16-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -5.25354  SlogP: 3.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206449  Sterimol/B1: 2.43006  Sterimol/B2: 3.36683  Sterimol/B3: 4.46729
  Sterimol/B4: 11.9919  Sterimol/L: 12.654 
 
 Surface and Volume Properties
  Accessible surface: 596.301  Positive charged surface: 421.929  Negative charged surface: 174.372  Volume: 358.25
  Hydrophobic surface: 482.444  Hydrophilic surface: 113.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.