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PUBCHEM-ZINC02761519

 MMsINC code: MMs02918705
Type: Neutral
Formula: C18H14Cl2N2O2S2
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)C(=O)c1sccc1)cc(Cl)cc2
InChI:   InChI=1/C18H14Cl2N2O2S2/c19-11-3-4-12-14(10-11)26-16(15(12)20)18(24)22-7-5-21(6-8-22)17(23)13-2-1-9-25-13/h1-4,9-10H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.36 g/mol  logS: -6.33694  SlogP: 4.8678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442991  Sterimol/B1: 3.22988  Sterimol/B2: 4.19309  Sterimol/B3: 4.25661
  Sterimol/B4: 5.18412  Sterimol/L: 19.1205 
 
 Surface and Volume Properties
  Accessible surface: 619.283  Positive charged surface: 262.763  Negative charged surface: 351.031  Volume: 347.25
  Hydrophobic surface: 559.791  Hydrophilic surface: 59.492
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.