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ENAMINE-ZINC03363254

 MMsINC code: MMs01397103
Type: Neutral
Formula: C18H15N5OS2
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccccc1CSc1[nH]ncn1)C
InChI:   InChI=1/C18H15N5OS2/c1-11-6-7-14-15(8-11)26-18(21-14)22-16(24)13-5-3-2-4-12(13)9-25-17-19-10-20-23-17/h2-8,10H,9H2,1H3,(H,19,20,23)(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.484 g/mol  logS: -7.10518  SlogP: 4.53382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250343  Sterimol/B1: 3.09311  Sterimol/B2: 3.64887  Sterimol/B3: 5.85647
  Sterimol/B4: 7.33811  Sterimol/L: 16.8661 
 
 Surface and Volume Properties
  Accessible surface: 636.032  Positive charged surface: 362.538  Negative charged surface: 273.494  Volume: 340
  Hydrophobic surface: 433.086  Hydrophilic surface: 202.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.