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PUBCHEM-ZINC03027276

 MMsINC code: MMs02982254
Type: Neutral
Formula: C18H20Cl2N2S2
SMILES:   Clc1cc(NC(=S)NCC(CSc2ccc(Cl)cc2)C)c(cc1)C
InChI:   InChI=1/C18H20Cl2N2S2/c1-12(11-24-16-7-5-14(19)6-8-16)10-21-18(23)22-17-9-15(20)4-3-13(17)2/h3-9,12H,10-11H2,1-2H3,(H2,21,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.41 g/mol  logS: -7.49316  SlogP: 6.01662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198973  Sterimol/B1: 2.45718  Sterimol/B2: 2.46968  Sterimol/B3: 3.53575
  Sterimol/B4: 7.87423  Sterimol/L: 20.5384 
 
 Surface and Volume Properties
  Accessible surface: 666.17  Positive charged surface: 306.396  Negative charged surface: 359.774  Volume: 361.625
  Hydrophobic surface: 546.5  Hydrophilic surface: 119.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.