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CHEMDIV-ZINC01877860

 MMsINC code: MMs00869068
Type: Neutral
Formula: C27H25F3N4O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2ccc(
OC)cc2)c1)C
InChI:   InChI=1/C27H25F3N4O4S/c1-4-38-26(36)23-17-10-5-14(2)11-20(17)39-25(23)32-24(35)19-13-22-31-18(15-6-8-16(37-3)9-7-15)12-21(27(28,29)30)34(22)33-19/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,32,35)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=130.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.581 g/mol  logS: -8.5042  SlogP: 6.46444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131  Sterimol/B1: 2.09891  Sterimol/B2: 2.53903  Sterimol/B3: 4.87858
  Sterimol/B4: 9.76348  Sterimol/L: 25.3611 
 
 Surface and Volume Properties
  Accessible surface: 853.958  Positive charged surface: 487.678  Negative charged surface: 366.28  Volume: 481
  Hydrophobic surface: 603.904  Hydrophilic surface: 250.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.