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PUBCHEM-ZINC06048132

 MMsINC code: MMs03513724
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccc(cc1)Cc1sc(nn1)NC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C18H16ClN3O2S/c1-2-24-15-9-5-13(6-10-15)17(23)20-18-22-21-16(25-18)11-12-3-7-14(19)8-4-12/h3-10H,2,11H2,1H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=79.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -6.03971  SlogP: 4.43327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410017  Sterimol/B1: 3.46316  Sterimol/B2: 4.28989  Sterimol/B3: 4.66458
  Sterimol/B4: 5.4436  Sterimol/L: 20.5085 
 
 Surface and Volume Properties
  Accessible surface: 634.925  Positive charged surface: 321.623  Negative charged surface: 313.302  Volume: 334.5
  Hydrophobic surface: 519.772  Hydrophilic surface: 115.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.