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CHEMDIV-ZINC04971881

 MMsINC code: MMs00976612
Type: Neutral
Formula: C16H15ClN6O2S
SMILES:   Clc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2sccc2)c1N
InChI:   InChI=1/C16H15ClN6O2S/c17-11-5-1-2-6-12(11)20-13(24)9-23-15(18)14(21-22-23)16(25)19-8-10-4-3-7-26-10/h1-7H,8-9,18H2,(H,19,25)(H,20,24)

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Potential Energy
Epot(MMFF94)=80.4223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.855 g/mol  logS: -3.87167  SlogP: 2.6767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398723  Sterimol/B1: 2.50602  Sterimol/B2: 3.40448  Sterimol/B3: 3.9694
  Sterimol/B4: 6.77719  Sterimol/L: 20.0656 
 
 Surface and Volume Properties
  Accessible surface: 642.233  Positive charged surface: 309.072  Negative charged surface: 333.161  Volume: 332.25
  Hydrophobic surface: 472.519  Hydrophilic surface: 169.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.