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ENAMINE-ZINC04242326

 MMsINC code: MMs01536697
Type: Neutral
Formula: C17H16ClNO3S2
SMILES:   Clc1sc(cc1)C(OCC(=O)N1CCC(Sc2c1cccc2)C)=O
InChI:   InChI=1/C17H16ClNO3S2/c1-11-8-9-19(12-4-2-3-5-13(12)23-11)16(20)10-22-17(21)14-6-7-15(18)24-14/h2-7,11H,8-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=84.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.904 g/mol  logS: -6.20849  SlogP: 4.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827928  Sterimol/B1: 2.31777  Sterimol/B2: 2.51835  Sterimol/B3: 5.12639
  Sterimol/B4: 8.31751  Sterimol/L: 16.7292 
 
 Surface and Volume Properties
  Accessible surface: 607.541  Positive charged surface: 292.284  Negative charged surface: 315.257  Volume: 329.5
  Hydrophobic surface: 492.064  Hydrophilic surface: 115.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.