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ENAMINE-ZINC03369432

 MMsINC code: MMs01400827
Type: Neutral
Formula: C19H19Cl3N2O4S
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)C1N(S(=O)(=O)c2ccc(Cl)cc2)CC(O)C1
InChI:   InChI=1/C19H19Cl3N2O4S/c20-13-3-5-16(6-4-13)29(27,28)24-11-15(25)10-18(24)19(26)23-8-7-12-1-2-14(21)9-17(12)22/h1-6,9,15,18,25H,7-8,10-11H2,(H,23,26)/t15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=72.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.796 g/mol  logS: -5.65132  SlogP: 3.12957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598195  Sterimol/B1: 3.62702  Sterimol/B2: 4.38385  Sterimol/B3: 4.70817
  Sterimol/B4: 7.26707  Sterimol/L: 19.9091 
 
 Surface and Volume Properties
  Accessible surface: 703.43  Positive charged surface: 309.08  Negative charged surface: 394.35  Volume: 391.75
  Hydrophobic surface: 575.902  Hydrophilic surface: 127.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.