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CHEMDIV-ZINC02958961

 MMsINC code: MMs00898397
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCCC)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O3S2/c1-2-3-4-9-18-16(21)12-5-7-13(8-6-12)19-17-20-14-10-25(22,23)11-15(14)24-17/h5-8,14-15H,2-4,9-11H2,1H3,(H,18,21)(H,19,20)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=64.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.84398  SlogP: 2.2869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264204  Sterimol/B1: 3.49316  Sterimol/B2: 3.7062  Sterimol/B3: 4.15258
  Sterimol/B4: 4.51665  Sterimol/L: 22.679 
 
 Surface and Volume Properties
  Accessible surface: 658.311  Positive charged surface: 404.201  Negative charged surface: 254.11  Volume: 344.25
  Hydrophobic surface: 442.927  Hydrophilic surface: 215.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.