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NCID-ZINC05853069

 MMsINC code: MMs02508269
Type: Neutral
Formula: C13H13N3O2S
SMILES:   s1ccnc1NC1ON(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C13H13N3O2S/c17-12(10-4-2-1-3-5-10)16-8-6-11(18-16)15-13-14-7-9-19-13/h1-5,7,9,11H,6,8H2,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=59.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -2.97309  SlogP: 2.3588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560596  Sterimol/B1: 2.4674  Sterimol/B2: 2.74833  Sterimol/B3: 3.81902
  Sterimol/B4: 7.58556  Sterimol/L: 14.3897 
 
 Surface and Volume Properties
  Accessible surface: 498.488  Positive charged surface: 294.445  Negative charged surface: 204.043  Volume: 249.875
  Hydrophobic surface: 409.601  Hydrophilic surface: 88.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.