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IFLAB-ZINC04105694

 MMsINC code: MMs02016156
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)CCCc2ccccc2)C1
InChI:   InChI=1/C21H21N3O2S/c25-20(13-7-10-16-8-3-1-4-9-16)22-21-18-14-27(26)15-19(18)23-24(21)17-11-5-2-6-12-17/h1-6,8-9,11-12H,7,10,13-15H2,(H,22,25)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=126.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.78818  SlogP: 4.12877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592571  Sterimol/B1: 3.43976  Sterimol/B2: 4.12184  Sterimol/B3: 5.9881
  Sterimol/B4: 7.26671  Sterimol/L: 17.6072 
 
 Surface and Volume Properties
  Accessible surface: 661.796  Positive charged surface: 404.526  Negative charged surface: 257.27  Volume: 356.25
  Hydrophobic surface: 574.868  Hydrophilic surface: 86.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.