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IFLAB-ZINC04942558

 MMsINC code: MMs02069662
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H21N3O2S/c25-18-9-5-4-8-17(18)14-19-20(26)22-21(27-19)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,25H,10-13,15H2/b19-14+

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Potential Energy
Epot(MMFF94)=109.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.53212  SlogP: 3.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325464  Sterimol/B1: 2.86645  Sterimol/B2: 3.52154  Sterimol/B3: 3.55863
  Sterimol/B4: 5.94746  Sterimol/L: 20.1521 
 
 Surface and Volume Properties
  Accessible surface: 638.866  Positive charged surface: 409.283  Negative charged surface: 229.583  Volume: 359.75
  Hydrophobic surface: 489.077  Hydrophilic surface: 149.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02069663
IFLAB-ZINC04942558