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ASINEX-ZINC04981339

 MMsINC code: MMs00421205
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-/m0/s1

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Potential Energy
Epot(MMFF94)=76.533 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: 0.0732986  Sterimol/B1: 2.27089  Sterimol/B2: 2.43488  Sterimol/B3: 5.63572
  Sterimol/B4: 8.71074  Sterimol/L: 17.1421 
 
 Surface and Volume Properties
  Accessible surface: 619.743  Positive charged surface: 331.178  Negative charged surface: 288.565  Volume: 329.125
  Hydrophobic surface: 492.601  Hydrophilic surface: 127.142
 
 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.