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ENAMINE-ZINC06850999

 MMsINC code: MMs01706101
Type: Neutral
Formula: C17H19ClN2O4S2
SMILES:   Clc1c2c(sc1C(=O)N(CC(=O)NC1CCS(=O)(=O)C1)CC)cccc2
InChI:   InChI=1/C17H19ClN2O4S2/c1-2-20(9-14(21)19-11-7-8-26(23,24)10-11)17(22)16-15(18)12-5-3-4-6-13(12)25-16/h3-6,11H,2,7-10H2,1H3,(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=108.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.934 g/mol  logS: -4.77422  SlogP: 2.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857144  Sterimol/B1: 2.51309  Sterimol/B2: 2.53262  Sterimol/B3: 4.29255
  Sterimol/B4: 11.5422  Sterimol/L: 14.246 
 
 Surface and Volume Properties
  Accessible surface: 595.031  Positive charged surface: 316.215  Negative charged surface: 274.264  Volume: 347.25
  Hydrophobic surface: 442.628  Hydrophilic surface: 152.403
 
 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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Ions/Tautomers related molecules: no related molecules available.