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PUBCHEM-ZINC00670387

 MMsINC code: MMs02724349
Type: Neutral
Formula: C19H20Cl2N2O2S
SMILES:   Clc1cccc(Cl)c1C(=O)Nc1sc2CC(CCc2c1C(=O)N)CCC
InChI:   InChI=1/C19H20Cl2N2O2S/c1-2-4-10-7-8-11-14(9-10)26-19(15(11)17(22)24)23-18(25)16-12(20)5-3-6-13(16)21/h3,5-6,10H,2,4,7-9H2,1H3,(H2,22,24)(H,23,25)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=68.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.353 g/mol  logS: -7.67505  SlogP: 5.31104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491632  Sterimol/B1: 2.46928  Sterimol/B2: 4.62066  Sterimol/B3: 4.69169
  Sterimol/B4: 7.61109  Sterimol/L: 19.0867 
 
 Surface and Volume Properties
  Accessible surface: 643.384  Positive charged surface: 344.034  Negative charged surface: 299.349  Volume: 359.875
  Hydrophobic surface: 504.191  Hydrophilic surface: 139.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.