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ASINEX-ZINC04981338

 MMsINC code: MMs00421204
Type: Neutral
Formula: C17H18N4O4S
SMILES:   s1cccc1CNC(=O)C1N(CCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H18N4O4S/c22-16(18-11-12-5-4-10-26-12)15-8-3-9-20(15)17(23)19-13-6-1-2-7-14(13)21(24)25/h1-2,4-7,10,15H,3,8-9,11H2,(H,18,22)(H,19,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=86.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.41195  SlogP: 3.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553003  Sterimol/B1: 2.16144  Sterimol/B2: 2.43363  Sterimol/B3: 4.75065
  Sterimol/B4: 9.17605  Sterimol/L: 17.6851 
 
 Surface and Volume Properties
  Accessible surface: 618.924  Positive charged surface: 337.4  Negative charged surface: 281.524  Volume: 328.5
  Hydrophobic surface: 495.523  Hydrophilic surface: 123.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.