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CHEMBLOCK-ZINC00108474

 MMsINC code: MMs00498874
Type: Neutral
Formula: C11H10ClN3S
SMILES:   Clc1cc(ccc1)-c1n2CC(Sc2nn1)C
InChI:   InChI=1/C11H10ClN3S/c1-7-6-15-10(13-14-11(15)16-7)8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=44.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.741 g/mol  logS: -5.39653  SlogP: 3.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361152  Sterimol/B1: 2.48466  Sterimol/B2: 3.52786  Sterimol/B3: 4.44146
  Sterimol/B4: 5.83756  Sterimol/L: 12.8671 
 
 Surface and Volume Properties
  Accessible surface: 437.823  Positive charged surface: 195.314  Negative charged surface: 242.509  Volume: 218.875
  Hydrophobic surface: 312.249  Hydrophilic surface: 125.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.