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OTAVA-ZINC04745388

 MMsINC code: MMs02585412
Type: Neutral
Formula: C17H21N3O3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CC(=O)NCCCN2CCOCC2)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)/b14-11+

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Potential Energy
Epot(MMFF94)=83.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.571 g/mol  logS: -4.60833  SlogP: 1.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394241  Sterimol/B1: 2.66876  Sterimol/B2: 3.36735  Sterimol/B3: 3.46132
  Sterimol/B4: 10.0567  Sterimol/L: 19.3687 
 
 Surface and Volume Properties
  Accessible surface: 679.193  Positive charged surface: 416.076  Negative charged surface: 263.117  Volume: 361.625
  Hydrophobic surface: 486.712  Hydrophilic surface: 192.481
 
 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


MMs02585413
OTAVA-ZINC04745388