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PUBCHEM-ZINC02943864

 MMsINC code: MMs02964094
Type: Neutral
Formula: C20H25ClN2S2
SMILES:   Clc1cccc(NC(=S)N(C(C)c2sccc2)C2CCCCC2)c1C
InChI:   InChI=1/C20H25ClN2S2/c1-14-17(21)10-6-11-18(14)22-20(24)23(16-8-4-3-5-9-16)15(2)19-12-7-13-25-19/h6-7,10-13,15-16H,3-5,8-9H2,1-2H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.019 g/mol  logS: -7.04346  SlogP: 6.89812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170057  Sterimol/B1: 3.87388  Sterimol/B2: 4.71605  Sterimol/B3: 5.56718
  Sterimol/B4: 6.4579  Sterimol/L: 15.0382 
 
 Surface and Volume Properties
  Accessible surface: 575.444  Positive charged surface: 330.012  Negative charged surface: 245.433  Volume: 366.125
  Hydrophobic surface: 534.227  Hydrophilic surface: 41.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.