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ENAMINE-ZINC03311600

 MMsINC code: MMs01364258
Type: Neutral
Formula: C11H13Cl2NO4S2
SMILES:   Clc1cc(S(=O)(=O)NC(CCSC)C(O)=O)ccc1Cl
InChI:   InChI=1/C11H13Cl2NO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-8(12)9(13)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=22.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.266 g/mol  logS: -3.88093  SlogP: 2.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27986  Sterimol/B1: 2.56777  Sterimol/B2: 4.6061  Sterimol/B3: 5.12653
  Sterimol/B4: 8.92063  Sterimol/L: 13.0667 
 
 Surface and Volume Properties
  Accessible surface: 520.001  Positive charged surface: 203.673  Negative charged surface: 316.328  Volume: 280.375
  Hydrophobic surface: 324.078  Hydrophilic surface: 195.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01364259
ENAMINE-ZINC03311600