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CHEMDIV-ZINC05068393

 MMsINC code: MMs00986898
Type: Neutral
Formula: C19H26N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCC1CCC(CC1)C(=O)N1CCCCC1
InChI:   InChI=1/C19H26N4O3S2/c24-19(23-11-2-1-3-12-23)15-9-7-14(8-10-15)13-20-28(25,26)17-6-4-5-16-18(17)22-27-21-16/h4-6,14-15,20H,1-3,7-13H2/t14-,15+

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Potential Energy
Epot(MMFF94)=55.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.574 g/mol  logS: -3.34207  SlogP: 2.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756525  Sterimol/B1: 3.73968  Sterimol/B2: 4.69499  Sterimol/B3: 4.97381
  Sterimol/B4: 5.18904  Sterimol/L: 18.6262 
 
 Surface and Volume Properties
  Accessible surface: 639.334  Positive charged surface: 434.692  Negative charged surface: 204.642  Volume: 371.75
  Hydrophobic surface: 454.047  Hydrophilic surface: 185.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.