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ENAMINE-ZINC05131590

 MMsINC code: MMs01592837
Type: Neutral
Formula: C21H23FN4O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H23FN4O2S/c1-13(15-5-9-17(22)10-6-15)23-20(27)14(2)29-21-25-24-19(26(21)3)16-7-11-18(28-4)12-8-16/h5-14H,1-4H3,(H,23,27)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -7.12644  SlogP: 4.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246604  Sterimol/B1: 2.23773  Sterimol/B2: 3.0455  Sterimol/B3: 5.60938
  Sterimol/B4: 6.34637  Sterimol/L: 22.8423 
 
 Surface and Volume Properties
  Accessible surface: 698.2  Positive charged surface: 425.675  Negative charged surface: 272.525  Volume: 385.875
  Hydrophobic surface: 558.654  Hydrophilic surface: 139.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.