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PUBCHEM-ZINC02948738

 MMsINC code: MMs02964894
Type: Neutral
Formula: C21H30N4OS
SMILES:   S(CC(=O)N(CCCC)C)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H30N4OS/c1-3-4-14-25(2)19(26)15-27-21-23-18-13-9-8-12-17(18)20(24-21)22-16-10-6-5-7-11-16/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=41.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -6.4472  SlogP: 4.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354694  Sterimol/B1: 2.14125  Sterimol/B2: 3.66538  Sterimol/B3: 4.57713
  Sterimol/B4: 9.75666  Sterimol/L: 19.2176 
 
 Surface and Volume Properties
  Accessible surface: 710.747  Positive charged surface: 505.255  Negative charged surface: 200.314  Volume: 391.875
  Hydrophobic surface: 590.252  Hydrophilic surface: 120.495
 
 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.