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PUBCHEM-ZINC00690085

 MMsINC code: MMs02728343
Type: Neutral
Formula: C22H26N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)N1CCCC1
InChI:   InChI=1/C22H26N4O3S/c1-15-4-6-16(7-5-15)21(29)26(18-8-9-18)13-19(27)24-22-23-17(14-30-22)12-20(28)25-10-2-3-11-25/h4-7,14,18H,2-3,8-13H2,1H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=185.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -4.72603  SlogP: 2.85969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482284  Sterimol/B1: 1.969  Sterimol/B2: 3.62783  Sterimol/B3: 5.07073
  Sterimol/B4: 11.0157  Sterimol/L: 18.9802 
 
 Surface and Volume Properties
  Accessible surface: 730.396  Positive charged surface: 475.814  Negative charged surface: 254.582  Volume: 400.375
  Hydrophobic surface: 584.291  Hydrophilic surface: 146.105
 
 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: no related molecules available.