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ASINEX-ZINC00848279

MMsINC code: MMs00191116

Type: Neutral
Formula: C18H15N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C18H15N3O3S/c1-12-2-4-13(5-3-12)10-16-11-19-18(25-16)20-17(22)14-6-8-15(9-7-14)21(23)24/h2-9,11H,10H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=85.3821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -6.04624  SlogP: 4.20279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609903  Sterimol/B1: 2.46525  Sterimol/B2: 2.57051  Sterimol/B3: 5.05012
  Sterimol/B4: 6.52506  Sterimol/L: 19.8342 
 
 Surface and Volume Properties
  Accessible surface: 608.14  Positive charged surface: 304.059  Negative charged surface: 304.081  Volume: 317.75
  Hydrophobic surface: 464.325  Hydrophilic surface: 143.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.