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ENAMINE-ZINC03168791

 MMsINC code: MMs01293566
Type: Neutral
Formula: C15H17ClN2O2S2
SMILES:   Clc1sc(cc1)C(=O)NCC(N1CCOCC1)c1sccc1
InChI:   InChI=1/C15H17ClN2O2S2/c16-14-4-3-13(22-14)15(19)17-10-11(12-2-1-9-21-12)18-5-7-20-8-6-18/h1-4,9,11H,5-8,10H2,(H,17,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.898 g/mol  logS: -4.14717  SlogP: 3.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105985  Sterimol/B1: 2.097  Sterimol/B2: 3.21939  Sterimol/B3: 4.32442
  Sterimol/B4: 7.2685  Sterimol/L: 15.8734 
 
 Surface and Volume Properties
  Accessible surface: 566.117  Positive charged surface: 297.452  Negative charged surface: 268.665  Volume: 307.125
  Hydrophobic surface: 513.507  Hydrophilic surface: 52.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01293567
ENAMINE-ZINC03168791