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CHEMBRIDGE-ZINC03462863

 MMsINC code: MMs00753519
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O
InChI:   InChI=1/C16H15N3O3S/c1-2-3-7-19-14(21)11-5-4-10(9-12(11)15(19)22)13(20)18-16-17-6-8-23-16/h4-6,8-9H,2-3,7H2,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.42029  SlogP: 2.7915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270849  Sterimol/B1: 2.2186  Sterimol/B2: 3.14637  Sterimol/B3: 4.59384
  Sterimol/B4: 5.37842  Sterimol/L: 19.8001 
 
 Surface and Volume Properties
  Accessible surface: 568.759  Positive charged surface: 336.274  Negative charged surface: 232.485  Volume: 294.625
  Hydrophobic surface: 396.667  Hydrophilic surface: 172.092
 
 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.