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CHEMDIV-ZINC06720812

MMsINC code: MMs01000329

Type: Neutral
Formula: C13H13Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)CNC(=O)C1SC(CC1)C(O)=O
InChI:   InChI=1/C13H13Cl2NO3S/c14-8-2-1-7(5-9(8)15)6-16-12(17)10-3-4-11(20-10)13(18)19/h1-2,5,10-11H,3-4,6H2,(H,16,17)(H,18,19)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.223 g/mol  logS: -4.53969  SlogP: 3.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576093  Sterimol/B1: 2.91592  Sterimol/B2: 2.94984  Sterimol/B3: 4.22725
  Sterimol/B4: 5.25294  Sterimol/L: 16.7886 
 
 Surface and Volume Properties
  Accessible surface: 545.983  Positive charged surface: 256.079  Negative charged surface: 289.904  Volume: 274.5
  Hydrophobic surface: 369.991  Hydrophilic surface: 175.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01000330
CHEMDIV-ZINC06720812