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ENAMINE-ZINC05020704

 MMsINC code: MMs01576453
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC(C(=O)Nc1cc(ccc1C)C)c1ccccc1)=O
InChI:   InChI=1/C21H18N2O5S/c1-13-8-9-14(2)16(12-13)22-20(24)19(15-6-4-3-5-7-15)28-21(25)17-10-11-18(29-17)23(26)27/h3-12,19H,1-2H3,(H,22,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=111.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -7.07349  SlogP: 4.90544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772383  Sterimol/B1: 1.9827  Sterimol/B2: 4.02255  Sterimol/B3: 4.14676
  Sterimol/B4: 11.0817  Sterimol/L: 17.6618 
 
 Surface and Volume Properties
  Accessible surface: 671.204  Positive charged surface: 315.981  Negative charged surface: 355.223  Volume: 367
  Hydrophobic surface: 530.253  Hydrophilic surface: 140.951
 
 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.