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PUBCHEM-ZINC03050450

 MMsINC code: MMs02986332
Type: Neutral
Formula: C17H21ClN2O3S
SMILES:   Clc1cc(NC(=S)N(C(C)c2occc2)CCOC)ccc1OC
InChI:   InChI=1/C17H21ClN2O3S/c1-12(15-5-4-9-23-15)20(8-10-21-2)17(24)19-13-6-7-16(22-3)14(18)11-13/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=189.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.885 g/mol  logS: -5.54977  SlogP: 4.4435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175713  Sterimol/B1: 2.34868  Sterimol/B2: 2.61806  Sterimol/B3: 6.70237
  Sterimol/B4: 7.68187  Sterimol/L: 14.9482 
 
 Surface and Volume Properties
  Accessible surface: 593.072  Positive charged surface: 390.561  Negative charged surface: 202.511  Volume: 339.5
  Hydrophobic surface: 537.235  Hydrophilic surface: 55.837
 
 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: no related molecules available.