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ENAMINE-ZINC06652569

 MMsINC code: MMs01693069
Type: Neutral
Formula: C18H18ClN3S2
SMILES:   Clc1ccc(SCCSc2nnc(n2C)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C18H18ClN3S2/c1-13-4-3-5-14(12-13)17-20-21-18(22(17)2)24-11-10-23-16-8-6-15(19)7-9-16/h3-9,12H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.948 g/mol  logS: -8.21014  SlogP: 5.68752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00665997  Sterimol/B1: 2.39328  Sterimol/B2: 2.55389  Sterimol/B3: 2.90005
  Sterimol/B4: 6.32457  Sterimol/L: 22.1471 
 
 Surface and Volume Properties
  Accessible surface: 647.883  Positive charged surface: 331.223  Negative charged surface: 316.66  Volume: 343.75
  Hydrophobic surface: 539.451  Hydrophilic surface: 108.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.