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PUBCHEM-ZINC02088809

 MMsINC code: MMs02871629
Type: Neutral
Formula: C16H20Cl2N2O2S
SMILES:   ClC1(Cl)CC1(C(=O)Nc1sc2CC(CCc2c1C(=O)N)CC)C
InChI:   InChI=1/C16H20Cl2N2O2S/c1-3-8-4-5-9-10(6-8)23-13(11(9)12(19)21)20-14(22)15(2)7-16(15,17)18/h8H,3-7H2,1-2H3,(H2,19,21)(H,20,22)/t8-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=56.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.32 g/mol  logS: -5.81873  SlogP: 4.30414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542453  Sterimol/B1: 2.54661  Sterimol/B2: 2.61311  Sterimol/B3: 5.3405
  Sterimol/B4: 7.42984  Sterimol/L: 16.9318 
 
 Surface and Volume Properties
  Accessible surface: 597.488  Positive charged surface: 316.787  Negative charged surface: 280.701  Volume: 324.625
  Hydrophobic surface: 325.725  Hydrophilic surface: 271.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.