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PUBCHEM-ZINC00740866

 MMsINC code: MMs02735266
Type: Neutral
Formula: C21H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCC1)CC(C)C)-c1ccccc1
InChI:   InChI=1/C21H27N3O2S/c1-15(2)12-24(20(26)17-10-6-7-11-17)13-19(25)23-21-22-18(14-27-21)16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=83.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -5.59015  SlogP: 4.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622164  Sterimol/B1: 3.69034  Sterimol/B2: 4.38303  Sterimol/B3: 4.61384
  Sterimol/B4: 7.97585  Sterimol/L: 18.5134 
 
 Surface and Volume Properties
  Accessible surface: 670.31  Positive charged surface: 428.138  Negative charged surface: 242.172  Volume: 379.75
  Hydrophobic surface: 563.536  Hydrophilic surface: 106.774
 
 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.