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ASINEX-ZINC00619633

 MMsINC code: MMs00141649
Type: Neutral
Formula: C13H13N3O2S2
SMILES:   S1c2c(-n3c1nnc3SC(CC)C(OC)=O)cccc2
InChI:   InChI=1/C13H13N3O2S2/c1-3-9(11(17)18-2)19-12-14-15-13-16(12)8-6-4-5-7-10(8)20-13/h4-7,9H,3H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=63.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.398 g/mol  logS: -5.46733  SlogP: 2.7756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694706  Sterimol/B1: 2.37483  Sterimol/B2: 2.58889  Sterimol/B3: 4.07516
  Sterimol/B4: 7.78127  Sterimol/L: 14.503 
 
 Surface and Volume Properties
  Accessible surface: 524.68  Positive charged surface: 290.615  Negative charged surface: 234.065  Volume: 268.125
  Hydrophobic surface: 401.851  Hydrophilic surface: 122.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.