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PUBCHEM-ZINC06620226

 MMsINC code: MMs03822725
Type: Neutral
Formula: C18H19N3O4S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)C1N(CCC1OCC#C)C2=O
InChI:   InChI=1/C18H19N3O4S/c1-2-9-25-12-6-8-21-15(12)18(24)20-7-5-11(14(20)17(21)23)19-16(22)13-4-3-10-26-13/h1,3-4,10-12,14-15H,5-9H2,(H,19,22)/t11-,12+,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=130.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.38219  SlogP: 0.080308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733557  Sterimol/B1: 3.42346  Sterimol/B2: 3.91954  Sterimol/B3: 4.14277
  Sterimol/B4: 6.35967  Sterimol/L: 17.7564 
 
 Surface and Volume Properties
  Accessible surface: 610.32  Positive charged surface: 346.237  Negative charged surface: 264.084  Volume: 337.625
  Hydrophobic surface: 495.655  Hydrophilic surface: 114.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.