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CHEMSTAR-ZINC03156372

 MMsINC code: MMs01084658
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S=C(NNC(=O)c1oc(cc1)Cc1ccccc1)N
InChI:   InChI=1/C13H13N3O2S/c14-13(19)16-15-12(17)11-7-6-10(18-11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17)(H3,14,16,19)

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Potential Energy
Epot(MMFF94)=45.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -4.32363  SlogP: 1.34837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739541  Sterimol/B1: 2.15539  Sterimol/B2: 3.08165  Sterimol/B3: 4.91657
  Sterimol/B4: 6.79332  Sterimol/L: 16.0416 
 
 Surface and Volume Properties
  Accessible surface: 516.691  Positive charged surface: 269.485  Negative charged surface: 247.206  Volume: 252.5
  Hydrophobic surface: 301.794  Hydrophilic surface: 214.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.