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ENAMINE-ZINC02645893

 MMsINC code: MMs01272112
Type: Neutral
Formula: C17H15N5O2S2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc4NC(=O)Nc4cc3)c2cc1CC
InChI:   InChI=1/C17H15N5O2S2/c1-2-10-6-11-15(18-8-19-16(11)26-10)25-7-14(23)20-9-3-4-12-13(5-9)22-17(24)21-12/h3-6,8H,2,7H2,1H3,(H,20,23)(H2,21,22,24)

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Potential Energy
Epot(MMFF94)=65.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.472 g/mol  logS: -6.61859  SlogP: 3.94187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159112  Sterimol/B1: 2.30156  Sterimol/B2: 2.54743  Sterimol/B3: 3.45425
  Sterimol/B4: 8.63886  Sterimol/L: 18.4149 
 
 Surface and Volume Properties
  Accessible surface: 630.242  Positive charged surface: 388.723  Negative charged surface: 235.951  Volume: 329.375
  Hydrophobic surface: 345.858  Hydrophilic surface: 284.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.