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MAYBRIDGE-ZINC01037319

 MMsINC code: MMs02152139
Type: Neutral
Formula: C21H22N4OS
SMILES:   S=C(Nc1[nH]nc(c1)-c1ccc(cc1)C(C)(C)C)NC(=O)c1ccccc1
InChI:   InChI=1/C21H22N4OS/c1-21(2,3)16-11-9-14(10-12-16)17-13-18(25-24-17)22-20(27)23-19(26)15-7-5-4-6-8-15/h4-13H,1-3H3,(H3,22,23,24,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -7.98042  SlogP: 4.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167593  Sterimol/B1: 2.29522  Sterimol/B2: 3.96951  Sterimol/B3: 4.89806
  Sterimol/B4: 6.24878  Sterimol/L: 21.0589 
 
 Surface and Volume Properties
  Accessible surface: 651.379  Positive charged surface: 366.255  Negative charged surface: 285.125  Volume: 364
  Hydrophobic surface: 434.579  Hydrophilic surface: 216.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.