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ENAMINE-ZINC06842636

 MMsINC code: MMs01703370
Type: Neutral
Formula: C16H20N6OS
SMILES:   s1c2CCCCc2c2c1N=CN(Cc1nnnn1CCCC)C2=O
InChI:   InChI=1/C16H20N6OS/c1-2-3-8-22-13(18-19-20-22)9-21-10-17-15-14(16(21)23)11-6-4-5-7-12(11)24-15/h10H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.443 g/mol  logS: -3.52407  SlogP: 3.26204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611815  Sterimol/B1: 2.22244  Sterimol/B2: 3.17854  Sterimol/B3: 3.94688
  Sterimol/B4: 7.74839  Sterimol/L: 15.8009 
 
 Surface and Volume Properties
  Accessible surface: 561.419  Positive charged surface: 352.178  Negative charged surface: 175.703  Volume: 315
  Hydrophobic surface: 441.36  Hydrophilic surface: 120.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.