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NCID-ZINC01666431

 MMsINC code: MMs02302645
Type: Neutral
Formula: C14H17Cl2NO3S
SMILES:   ClC(Cl)C(=O)NC(C(=O)c1ccc(SCCC)cc1)CO
InChI:   InChI=1/C14H17Cl2NO3S/c1-2-7-21-10-5-3-9(4-6-10)12(19)11(8-18)17-14(20)13(15)16/h3-6,11,13,18H,2,7-8H2,1H3,(H,17,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.266 g/mol  logS: -4.62149  SlogP: 3.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060671  Sterimol/B1: 2.83465  Sterimol/B2: 4.07181  Sterimol/B3: 4.82143
  Sterimol/B4: 6.85417  Sterimol/L: 17.7495 
 
 Surface and Volume Properties
  Accessible surface: 590.425  Positive charged surface: 288.731  Negative charged surface: 301.694  Volume: 301.375
  Hydrophobic surface: 294.56  Hydrophilic surface: 295.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.