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IFLAB-ZINC04941711

 MMsINC code: MMs02068870
Type: Neutral
Formula: C19H24FN5O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCN(CC)CC)C1
InChI:   InChI=1/C19H24FN5O2S/c1-3-24(4-2)10-9-21-18(26)19(27)22-17-15-11-28-12-16(15)23-25(17)14-7-5-13(20)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,21,26)(H,22,27)

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Potential Energy
Epot(MMFF94)=134.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.31276  SlogP: 2.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592174  Sterimol/B1: 2.56033  Sterimol/B2: 5.23382  Sterimol/B3: 5.84534
  Sterimol/B4: 8.16052  Sterimol/L: 17.3962 
 
 Surface and Volume Properties
  Accessible surface: 691.501  Positive charged surface: 427.141  Negative charged surface: 264.36  Volume: 373.75
  Hydrophobic surface: 488.491  Hydrophilic surface: 203.01
 
 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


MMs02068871
IFLAB-ZINC04941711