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IFLAB-ZINC04941710

 MMsINC code: MMs02068868
Type: Neutral
Formula: C17H20FN5O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCN(C)C)C1
InChI:   InChI=1/C17H20FN5O2S/c1-22(2)8-7-19-16(24)17(25)20-15-13-9-26-10-14(13)21-23(15)12-5-3-11(18)4-6-12/h3-6H,7-10H2,1-2H3,(H,19,24)(H,20,25)

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Potential Energy
Epot(MMFF94)=135.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -3.65834  SlogP: 1.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414741  Sterimol/B1: 2.06199  Sterimol/B2: 4.57383  Sterimol/B3: 5.54362
  Sterimol/B4: 7.88796  Sterimol/L: 17.0178 
 
 Surface and Volume Properties
  Accessible surface: 638.865  Positive charged surface: 420.11  Negative charged surface: 218.755  Volume: 338.625
  Hydrophobic surface: 481.827  Hydrophilic surface: 157.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02068869
IFLAB-ZINC04941710