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OTAVA-ZINC01933482

 MMsINC code: MMs02569321
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1c2CC(CCc2c(C(=O)NCCO)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C17H20N2O3S2/c1-10-4-5-11-13(9-10)24-17(14(11)16(22)18-6-7-20)19-15(21)12-3-2-8-23-12/h2-3,8,10,20H,4-7,9H2,1H3,(H,18,22)(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -4.67417  SlogP: 2.90874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547179  Sterimol/B1: 2.95122  Sterimol/B2: 3.34998  Sterimol/B3: 4.33706
  Sterimol/B4: 8.9213  Sterimol/L: 16.9053 
 
 Surface and Volume Properties
  Accessible surface: 616.726  Positive charged surface: 382.187  Negative charged surface: 234.539  Volume: 327.875
  Hydrophobic surface: 478.458  Hydrophilic surface: 138.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.