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CHEMBRIDGE-ZINC01215943

 MMsINC code: MMs00689387
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O
InChI:   InChI=1/C18H17N3O3S/c22-15(20-18-19-8-9-25-18)11-6-7-13-14(10-11)17(24)21(16(13)23)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.84723  SlogP: 3.3241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296338  Sterimol/B1: 2.96478  Sterimol/B2: 3.62127  Sterimol/B3: 3.62747
  Sterimol/B4: 5.53125  Sterimol/L: 19.7608 
 
 Surface and Volume Properties
  Accessible surface: 577.445  Positive charged surface: 350.868  Negative charged surface: 226.577  Volume: 318
  Hydrophobic surface: 443.797  Hydrophilic surface: 133.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.