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PUBCHEM-ZINC03181390

 MMsINC code: MMs03005719
Type: Neutral
Formula: C25H24FN3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc
3
InChI:   InChI=1/C25H24FN3O4S/c1-2-29-22-6-4-3-5-19(22)20-16-18(8-10-23(20)29)27-25(30)17-7-9-21(26)24(15-17)34(31,32)28-11-13-33-14-12-28/h3-10,15-16H,2,11-14H2,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=94.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.548 g/mol  logS: -6.21269  SlogP: 4.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396694  Sterimol/B1: 3.44513  Sterimol/B2: 4.2609  Sterimol/B3: 4.35134
  Sterimol/B4: 7.6025  Sterimol/L: 21.2297 
 
 Surface and Volume Properties
  Accessible surface: 733.41  Positive charged surface: 437.632  Negative charged surface: 285.555  Volume: 428.5
  Hydrophobic surface: 605.666  Hydrophilic surface: 127.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.