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ASINEX-ZINC05001530

 MMsINC code: MMs00430772
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)C1CCCN(C1)C(=O)Cc1ccccc1F
InChI:   InChI=1/C23H25FN4OS/c1-27-22(25-26-23(27)30-16-17-8-3-2-4-9-17)19-11-7-13-28(15-19)21(29)14-18-10-5-6-12-20(18)24/h2-6,8-10,12,19H,7,11,13-16H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -5.75315  SlogP: 4.82077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450652  Sterimol/B1: 2.08296  Sterimol/B2: 5.28381  Sterimol/B3: 5.7183
  Sterimol/B4: 6.03545  Sterimol/L: 21.7622 
 
 Surface and Volume Properties
  Accessible surface: 719.793  Positive charged surface: 449.983  Negative charged surface: 269.811  Volume: 403.625
  Hydrophobic surface: 625.406  Hydrophilic surface: 94.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.