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OTAVA-ZINC01291348

 MMsINC code: MMs02560465
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1cc(NC(=O)C(N2C=Nc3sc(cc3C2=O)CC)C)ccc1C
InChI:   InChI=1/C18H18ClN3O2S/c1-4-13-8-14-17(25-13)20-9-22(18(14)24)11(3)16(23)21-12-6-5-10(2)15(19)7-12/h5-9,11H,4H2,1-3H3,(H,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -5.68031  SlogP: 4.41509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386269  Sterimol/B1: 2.44255  Sterimol/B2: 3.11297  Sterimol/B3: 4.54946
  Sterimol/B4: 7.55576  Sterimol/L: 18.9586 
 
 Surface and Volume Properties
  Accessible surface: 620.529  Positive charged surface: 332.27  Negative charged surface: 288.258  Volume: 334.375
  Hydrophobic surface: 485.459  Hydrophilic surface: 135.07
 
 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.