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PUBCHEM-ZINC06134634

MMsINC code: MMs03554838

Type: Neutral
Formula: C28H29FN6O4S
SMILES:   s1cccc1C(N(C(=O)Cn1nc(nn1)-c1ccc(F)cc1)c1cc2OCCOc2cc1)C(=O)N
CCC(C)C
InChI:   InChI=1/C28H29FN6O4S/c1-18(2)11-12-30-28(37)26(24-4-3-15-40-24)35(21-9-10-22-23(16-21)39-14-13-38-22)25(36)17-34-32-27(31-33-34)19-5-7-20(29)8-6-19/h3-10,15-16,18,26H,11-14,17H2,1-2H3,(H,30,37)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=253.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.642 g/mol  logS: -7.65671  SlogP: 4.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228705  Sterimol/B1: 2.08601  Sterimol/B2: 5.23897  Sterimol/B3: 7.14774
  Sterimol/B4: 12.3306  Sterimol/L: 17.7989 
 
 Surface and Volume Properties
  Accessible surface: 872.282  Positive charged surface: 522.456  Negative charged surface: 349.826  Volume: 503.625
  Hydrophobic surface: 699.914  Hydrophilic surface: 172.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.