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PUBCHEM-ZINC03810825

 MMsINC code: MMs03076905
Type: Neutral
Formula: C16H20FN3O3S
SMILES:   S1CCN(CC1)c1ccc(N2CC(OC2=O)CNC(=O)C)cc1F
InChI:   InChI=1/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=117.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -3.24968  SlogP: 1.8402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522549  Sterimol/B1: 2.78189  Sterimol/B2: 3.42099  Sterimol/B3: 3.79537
  Sterimol/B4: 4.55917  Sterimol/L: 19.6674 
 
 Surface and Volume Properties
  Accessible surface: 593.482  Positive charged surface: 390.994  Negative charged surface: 202.488  Volume: 315.5
  Hydrophobic surface: 427.225  Hydrophilic surface: 166.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.