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ENAMINE-ZINC05110169

 MMsINC code: MMs01587215
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1ccc(C)c1C(OC(C(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1ccccc1)=O
InChI:   InChI=1/C21H18N2O5S/c1-13-8-9-16(17(12-13)23(26)27)22-20(24)18(15-6-4-3-5-7-15)28-21(25)19-14(2)10-11-29-19/h3-12,18H,1-2H3,(H,22,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=120.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -6.76223  SlogP: 4.90544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129086  Sterimol/B1: 3.31239  Sterimol/B2: 4.07535  Sterimol/B3: 5.74315
  Sterimol/B4: 8.62622  Sterimol/L: 17.6191 
 
 Surface and Volume Properties
  Accessible surface: 666.943  Positive charged surface: 320.9  Negative charged surface: 346.043  Volume: 365.25
  Hydrophobic surface: 554.704  Hydrophilic surface: 112.239
 
 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.