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ASINEX-ZINC02824674

 MMsINC code: MMs00278662
Type: Neutral
Formula: C16H15N3O5S
SMILES:   s1cccc1C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NCCO
InChI:   InChI=1/C16H15N3O5S/c20-7-6-17-15(21)13(18-16(22)14-5-2-8-25-14)10-11-3-1-4-12(9-11)19(23)24/h1-5,8-10,20H,6-7H2,(H,17,21)(H,18,22)/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.378 g/mol  logS: -4.43721  SlogP: 1.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835919  Sterimol/B1: 2.3645  Sterimol/B2: 4.15339  Sterimol/B3: 5.6139
  Sterimol/B4: 6.39536  Sterimol/L: 17.2007 
 
 Surface and Volume Properties
  Accessible surface: 585.184  Positive charged surface: 292.36  Negative charged surface: 292.824  Volume: 311.125
  Hydrophobic surface: 392.54  Hydrophilic surface: 192.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.