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PUBCHEM-ZINC06571411

 MMsINC code: MMs03803971
Type: Neutral
Formula: C18H20ClN3O2S2
SMILES:   Clc1cc(N2CCN(CC2)C(=S)Nc2sc(cc2C(OC)=O)C)ccc1
InChI:   InChI=1/C18H20ClN3O2S2/c1-12-10-15(17(23)24-2)16(26-12)20-18(25)22-8-6-21(7-9-22)14-5-3-4-13(19)11-14/h3-5,10-11H,6-9H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=209.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.962 g/mol  logS: -6.04079  SlogP: 4.01552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412906  Sterimol/B1: 2.66833  Sterimol/B2: 3.66772  Sterimol/B3: 4.36191
  Sterimol/B4: 8.60128  Sterimol/L: 18.0346 
 
 Surface and Volume Properties
  Accessible surface: 646.624  Positive charged surface: 384.335  Negative charged surface: 262.288  Volume: 359.625
  Hydrophobic surface: 550.517  Hydrophilic surface: 96.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.