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IBS-ZINC02307745

 MMsINC code: MMs01828741
Type: Neutral
Formula: C19H22N4O3S
SMILES:   s1c(nnc1NC(=O)CCCCCN1C(=O)c2c(cccc2)C1=O)CCC
InChI:   InChI=1/C19H22N4O3S/c1-2-8-16-21-22-19(27-16)20-15(24)11-4-3-7-12-23-17(25)13-9-5-6-10-14(13)18(23)26/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,20,22,24)

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Potential Energy
Epot(MMFF94)=38.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -5.06588  SlogP: 3.28567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259547  Sterimol/B1: 2.8278  Sterimol/B2: 3.75172  Sterimol/B3: 4.38094
  Sterimol/B4: 5.54279  Sterimol/L: 23.4749 
 
 Surface and Volume Properties
  Accessible surface: 690.411  Positive charged surface: 428.465  Negative charged surface: 261.947  Volume: 357.25
  Hydrophobic surface: 492.425  Hydrophilic surface: 197.986
 
 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.