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IFLAB-ZINC04087510

 MMsINC code: MMs02015220
Type: Neutral
Formula: C23H29FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1CC)CNC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H29FN4OS/c1-2-28-20(26-27-22(28)30-14-15-3-5-19(24)6-4-15)13-25-21(29)23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18H,2,7-14H2,1H3,(H,25,29)/t16-,17+,18-,23-

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Potential Energy
Epot(MMFF94)=52.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -7.26644  SlogP: 5.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583195  Sterimol/B1: 2.10431  Sterimol/B2: 2.60368  Sterimol/B3: 5.34409
  Sterimol/B4: 8.33058  Sterimol/L: 20.4549 
 
 Surface and Volume Properties
  Accessible surface: 706.014  Positive charged surface: 457.583  Negative charged surface: 248.431  Volume: 405.625
  Hydrophobic surface: 578.095  Hydrophilic surface: 127.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.