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IBS-ZINC01303001

 MMsINC code: MMs01766693
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1oc(cc1)C
InChI:   InChI=1/C21H18N2O4S/c1-12-9-10-15(27-12)11-16-19(24)23-18(14-7-5-4-6-8-14)17(20(25)26-3)13(2)22-21(23)28-16/h4-11,18H,1-3H3/b16-11+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -6.05763  SlogP: 4.15772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138372  Sterimol/B1: 2.5574  Sterimol/B2: 3.44541  Sterimol/B3: 6.81533
  Sterimol/B4: 7.94413  Sterimol/L: 15.0438 
 
 Surface and Volume Properties
  Accessible surface: 616.409  Positive charged surface: 375.735  Negative charged surface: 240.674  Volume: 357.125
  Hydrophobic surface: 521.235  Hydrophilic surface: 95.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.