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ENAMINE-ZINC03571978

 MMsINC code: MMs01514199
Type: Tautomer
Formula: C20H23Cl2N3O3S
SMILES:   Clc1cc(Cl)ccc1NC(=O)C(N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)C
InChI:   InChI=1/C20H23Cl2N3O3S/c1-14-3-6-17(7-4-14)29(27,28)25-11-9-24(10-12-25)15(2)20(26)23-19-8-5-16(21)13-18(19)22/h3-8,13,15H,9-12H2,1-2H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.394 g/mol  logS: -5.61131  SlogP: 3.63532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106083  Sterimol/B1: 2.15073  Sterimol/B2: 3.88545  Sterimol/B3: 4.95258
  Sterimol/B4: 7.98941  Sterimol/L: 19.5769 
 
 Surface and Volume Properties
  Accessible surface: 686.516  Positive charged surface: 350.604  Negative charged surface: 335.912  Volume: 396.625
  Hydrophobic surface: 584.682  Hydrophilic surface: 101.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01514198
ENAMINE-ZINC03571978