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OTAVA-ZINC02610867

 MMsINC code: MMs02579843
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1ccc(cc1)CSc1nnc(n1\N=C\c1ccc(O)cc1)CCC
InChI:   InChI=1/C19H19ClN4OS/c1-2-3-18-22-23-19(26-13-15-4-8-16(20)9-5-15)24(18)21-12-14-6-10-17(25)11-7-14/h4-12,25H,2-3,13H2,1H3/b21-12+

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Potential Energy
Epot(MMFF94)=76.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -6.35719  SlogP: 5.03047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834508  Sterimol/B1: 2.45963  Sterimol/B2: 3.37864  Sterimol/B3: 4.22941
  Sterimol/B4: 10.766  Sterimol/L: 17.1029 
 
 Surface and Volume Properties
  Accessible surface: 680.765  Positive charged surface: 365.071  Negative charged surface: 315.694  Volume: 360.375
  Hydrophobic surface: 524.894  Hydrophilic surface: 155.871
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.