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ANALYTICONDISCOVERY-ZINC08295804

 MMsINC code: MMs00039237
Type: Neutral
Formula: C15H22N2O3S
SMILES:   S1C2C3CC(O)C(OC3=O)C2N=C1NCC1CCCCC1
InChI:   InChI=1/C15H22N2O3S/c18-10-6-9-13-11(12(10)20-14(9)19)17-15(21-13)16-7-8-4-2-1-3-5-8/h8-13,18H,1-7H2,(H,16,17)/t9-,10-,11+,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=104.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.418 g/mol  logS: -3.69049  SlogP: 1.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502809  Sterimol/B1: 3.30699  Sterimol/B2: 3.58475  Sterimol/B3: 3.77138
  Sterimol/B4: 4.40835  Sterimol/L: 16.2919 
 
 Surface and Volume Properties
  Accessible surface: 533.24  Positive charged surface: 370.515  Negative charged surface: 162.725  Volume: 284.375
  Hydrophobic surface: 343.223  Hydrophilic surface: 190.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.