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CHEMBRIDGE-ZINC04811237

 MMsINC code: MMs00789774
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(c1oc(cc1)C=O)c1nnc(n1CC)Cc1ccccc1
InChI:   InChI=1/C16H15N3O2S/c1-2-19-14(10-12-6-4-3-5-7-12)17-18-16(19)22-15-9-8-13(11-20)21-15/h3-9,11H,2,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -5.35529  SlogP: 3.71187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965507  Sterimol/B1: 2.37587  Sterimol/B2: 3.28566  Sterimol/B3: 4.39362
  Sterimol/B4: 8.6728  Sterimol/L: 14.9658 
 
 Surface and Volume Properties
  Accessible surface: 554.959  Positive charged surface: 312.157  Negative charged surface: 242.803  Volume: 294
  Hydrophobic surface: 430.928  Hydrophilic surface: 124.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.