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ASINEX-ZINC04851484

 MMsINC code: MMs00381998
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC(CC)C)c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C18H21N3O5S/c1-3-14(2)19-18(22)13-20(15-8-7-9-16(12-15)21(23)24)27(25,26)17-10-5-4-6-11-17/h4-12,14H,3,13H2,1-2H3,(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -4.94129  SlogP: 2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187581  Sterimol/B1: 2.40992  Sterimol/B2: 3.2531  Sterimol/B3: 5.71916
  Sterimol/B4: 10.1844  Sterimol/L: 13.7805 
 
 Surface and Volume Properties
  Accessible surface: 604.477  Positive charged surface: 313.087  Negative charged surface: 291.389  Volume: 349.625
  Hydrophobic surface: 403.215  Hydrophilic surface: 201.262
 
 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.