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ASINEX-ZINC00090766

 MMsINC code: MMs00073292
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1cc(nc1Nc1ccc(N(C)C)cc1)-c1ccc(O)cc1O
InChI:   InChI=1/C17H17N3O2S/c1-20(2)12-5-3-11(4-6-12)18-17-19-15(10-23-17)14-8-7-13(21)9-16(14)22/h3-10,21-22H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=107.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.07526  SlogP: 4.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162172  Sterimol/B1: 2.28162  Sterimol/B2: 2.3575  Sterimol/B3: 3.30295
  Sterimol/B4: 5.82334  Sterimol/L: 19.1053 
 
 Surface and Volume Properties
  Accessible surface: 571.775  Positive charged surface: 377.923  Negative charged surface: 193.853  Volume: 305.25
  Hydrophobic surface: 443.322  Hydrophilic surface: 128.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.