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IBS-ZINC02371724

 MMsINC code: MMs01846036
Type: Neutral
Formula: C22H26N4OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CCN(CC2)CC)cc1)C
InChI:   InChI=1/C22H26N4OS/c1-3-25-10-12-26(13-11-25)15-21(27)23-18-7-5-17(6-8-18)22-24-19-9-4-16(2)14-20(19)28-22/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -5.70349  SlogP: 3.84772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262522  Sterimol/B1: 2.20926  Sterimol/B2: 2.31716  Sterimol/B3: 4.70631
  Sterimol/B4: 7.28748  Sterimol/L: 22.2698 
 
 Surface and Volume Properties
  Accessible surface: 703.84  Positive charged surface: 483.291  Negative charged surface: 220.55  Volume: 385.25
  Hydrophobic surface: 617.234  Hydrophilic surface: 86.606
 
 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


MMs01846037
IBS-ZINC02371724