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ENAMINE-ZINC05015933

 MMsINC code: MMs01574722
Type: Neutral
Formula: C16H21FN4O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)C1=NNC(=O)N1CCC
InChI:   InChI=1/C16H21FN4O2S/c1-4-9-21-15(23)19-20-16(21)24-11(3)14(22)18-10(2)12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)(H,19,23)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=42.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.70787  SlogP: 2.9263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903032  Sterimol/B1: 2.27788  Sterimol/B2: 4.15955  Sterimol/B3: 4.66291
  Sterimol/B4: 7.4509  Sterimol/L: 17.3036 
 
 Surface and Volume Properties
  Accessible surface: 608.998  Positive charged surface: 358.505  Negative charged surface: 250.493  Volume: 323.75
  Hydrophobic surface: 400.278  Hydrophilic surface: 208.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.