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IFLAB-ZINC04941691

 MMsINC code: MMs02068851
Type: Neutral
Formula: C17H19FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NC(CC)C)C1
InChI:   InChI=1/C17H19FN4O2S/c1-3-10(2)19-16(23)17(24)20-15-13-8-25-9-14(13)21-22(15)12-6-4-11(18)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,23)(H,20,24)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=118.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.61664  SlogP: 3.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101872  Sterimol/B1: 2.15538  Sterimol/B2: 5.9854  Sterimol/B3: 5.99611
  Sterimol/B4: 7.43251  Sterimol/L: 14.5459 
 
 Surface and Volume Properties
  Accessible surface: 610.374  Positive charged surface: 351.722  Negative charged surface: 258.652  Volume: 325.625
  Hydrophobic surface: 427.636  Hydrophilic surface: 182.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.