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ENAMINE-ZINC02660686

 MMsINC code: MMs01281959
Type: Neutral
Formula: C21H28N4O3S2
SMILES:   s1c(cnc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)C
InChI:   InChI=1/C21H28N4O3S2/c1-16-15-22-21(29-16)23-20(26)18-14-17(30(27,28)25-12-6-3-7-13-25)8-9-19(18)24-10-4-2-5-11-24/h8-9,14-15H,2-7,10-13H2,1H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=109.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.612 g/mol  logS: -4.4889  SlogP: 3.86872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767694  Sterimol/B1: 2.2136  Sterimol/B2: 3.95401  Sterimol/B3: 4.38373
  Sterimol/B4: 12.5749  Sterimol/L: 16.2856 
 
 Surface and Volume Properties
  Accessible surface: 710.864  Positive charged surface: 496.283  Negative charged surface: 214.581  Volume: 410.625
  Hydrophobic surface: 604.096  Hydrophilic surface: 106.768
 
 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.