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ENAMINE-ZINC03496585

 MMsINC code: MMs01474074
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1ccccc1C(CC)C)=O
InChI:   InChI=1/C17H18N2O5S/c1-3-11(2)12-6-4-5-7-13(12)18-15(20)10-24-17(21)14-8-9-16(25-14)19(22)23/h4-9,11H,3,10H2,1-2H3,(H,18,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -6.37733  SlogP: 3.9653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303756  Sterimol/B1: 2.08169  Sterimol/B2: 2.70377  Sterimol/B3: 4.43544
  Sterimol/B4: 8.44962  Sterimol/L: 18.523 
 
 Surface and Volume Properties
  Accessible surface: 623.269  Positive charged surface: 313.132  Negative charged surface: 310.137  Volume: 323
  Hydrophobic surface: 419.031  Hydrophilic surface: 204.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.