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ENAMINE-ZINC02654737

 MMsINC code: MMs01277998
Type: Neutral
Formula: C16H19N5OS2
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CSc1nnc(n1C)C)C
InChI:   InChI=1/C16H19N5OS2/c1-8-4-5-10-11(6-8)24-15-13(10)14(22)17-12(18-15)7-23-16-20-19-9(2)21(16)3/h8H,4-7H2,1-3H3,(H,17,18,22)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.494 g/mol  logS: -5.66277  SlogP: 3.23466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115665  Sterimol/B1: 2.92131  Sterimol/B2: 2.97826  Sterimol/B3: 3.84312
  Sterimol/B4: 5.01343  Sterimol/L: 20.0228 
 
 Surface and Volume Properties
  Accessible surface: 600.163  Positive charged surface: 394.601  Negative charged surface: 205.562  Volume: 326.75
  Hydrophobic surface: 431.281  Hydrophilic surface: 168.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.