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ENAMINE-ZINC06583615

 MMsINC code: MMs01677466
Type: Neutral
Formula: C14H16ClN5S2
SMILES:   Clc1cc(NC(=S)NCC(C)=C)c(Sc2nncn2C)cc1
InChI:   InChI=1/C14H16ClN5S2/c1-9(2)7-16-13(21)18-11-6-10(15)4-5-12(11)22-14-19-17-8-20(14)3/h4-6,8H,1,7H2,2-3H3,(H2,16,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.902 g/mol  logS: -5.83181  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938051  Sterimol/B1: 3.5768  Sterimol/B2: 3.79674  Sterimol/B3: 5.80065
  Sterimol/B4: 7.56128  Sterimol/L: 14.2263 
 
 Surface and Volume Properties
  Accessible surface: 579.205  Positive charged surface: 323.009  Negative charged surface: 256.196  Volume: 317
  Hydrophobic surface: 439.692  Hydrophilic surface: 139.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.