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NCID-ZINC02033715

 MMsINC code: MMs02378717
Type: Neutral
Formula: C27H27NO4S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(\N=C\c1ccccc1)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C27H27NO4S/c1-30-23-14-18-10-12-21(28-16-17-8-6-5-7-9-17)20-15-22(29)24(33-4)13-11-19(20)25(18)27(32-3)26(23)31-2/h5-9,11,13-16,21H,10,12H2,1-4H3/b28-16+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=206.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.582 g/mol  logS: -6.8647  SlogP: 5.28567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245973  Sterimol/B1: 2.22331  Sterimol/B2: 3.50903  Sterimol/B3: 6.42051
  Sterimol/B4: 12.7195  Sterimol/L: 16.3252 
 
 Surface and Volume Properties
  Accessible surface: 732.759  Positive charged surface: 486.862  Negative charged surface: 245.897  Volume: 441.125
  Hydrophobic surface: 623.544  Hydrophilic surface: 109.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.