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PUBCHEM-ZINC03050939

 MMsINC code: MMs02986445
Type: Neutral
Formula: C18H22ClN3O2S
SMILES:   Clc1cc(NC(=S)N(C(C)c2ncccc2)CCOC)ccc1OC
InChI:   InChI=1/C18H22ClN3O2S/c1-13(16-6-4-5-9-20-16)22(10-11-23-2)18(25)21-14-7-8-17(24-3)15(19)12-14/h4-9,12-13H,10-11H2,1-3H3,(H,21,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=189.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.912 g/mol  logS: -4.69298  SlogP: 4.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124783  Sterimol/B1: 3.4834  Sterimol/B2: 5.41576  Sterimol/B3: 6.60696
  Sterimol/B4: 6.92981  Sterimol/L: 15.7015 
 
 Surface and Volume Properties
  Accessible surface: 619.279  Positive charged surface: 428.72  Negative charged surface: 190.559  Volume: 352.125
  Hydrophobic surface: 574.965  Hydrophilic surface: 44.314
 
 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.