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KEYORGANICS-ZINC02508496

 MMsINC code: MMs02110272
Type: Neutral
Formula: C18H13Cl2N5S
SMILES:   Clc1cc(Cl)ccc1Cc1nnc(-n2ncc(-c3sccc3)c2N)cc1
InChI:   InChI=1/C18H13Cl2N5S/c19-12-4-3-11(15(20)9-12)8-13-5-6-17(24-23-13)25-18(21)14(10-22-25)16-2-1-7-26-16/h1-7,9-10H,8,21H2

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Potential Energy
Epot(MMFF94)=111.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.309 g/mol  logS: -6.09023  SlogP: 4.87057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713179  Sterimol/B1: 3.58827  Sterimol/B2: 3.88851  Sterimol/B3: 4.4588
  Sterimol/B4: 5.96503  Sterimol/L: 18.0074 
 
 Surface and Volume Properties
  Accessible surface: 628.705  Positive charged surface: 279.128  Negative charged surface: 349.577  Volume: 343.75
  Hydrophobic surface: 546.1  Hydrophilic surface: 82.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.