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OTAVA-ZINC04745388

 MMsINC code: MMs02585413
Type: Ionized
Formula: C17H22N3O3S3+
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CC(=O)NCCC[NH+]2CCOCC2)C1=S
InChI:   InChI=1/C17H21N3O3S3/c21-15(18-4-2-5-19-6-8-23-9-7-19)12-20-16(22)14(26-17(20)24)11-13-3-1-10-25-13/h1,3,10-11H,2,4-9,12H2,(H,18,21)/p+1/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.579 g/mol  logS: -4.58394  SlogP: 0.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934972  Sterimol/B1: 2.53487  Sterimol/B2: 3.46194  Sterimol/B3: 6.09569
  Sterimol/B4: 9.97333  Sterimol/L: 15.4994 
 
 Surface and Volume Properties
  Accessible surface: 677.734  Positive charged surface: 410.056  Negative charged surface: 267.678  Volume: 368.625
  Hydrophobic surface: 462.703  Hydrophilic surface: 215.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02585412
OTAVA-ZINC04745388