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ENAMINE-ZINC04985505

 MMsINC code: MMs01572388
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)c1nnc(n1Cc1ccccc1)C1CC1
InChI:   InChI=1/C23H25FN4OS/c1-15(18-10-12-20(24)13-11-18)25-22(29)16(2)30-23-27-26-21(19-8-9-19)28(23)14-17-6-4-3-5-7-17/h3-7,10-13,15-16,19H,8-9,14H2,1-2H3,(H,25,29)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=81.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.45209  SlogP: 5.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522725  Sterimol/B1: 2.88642  Sterimol/B2: 3.93447  Sterimol/B3: 4.77878
  Sterimol/B4: 7.77766  Sterimol/L: 19.0684 
 
 Surface and Volume Properties
  Accessible surface: 719.018  Positive charged surface: 403.337  Negative charged surface: 315.681  Volume: 411.75
  Hydrophobic surface: 552.078  Hydrophilic surface: 166.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.