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CHEMDIV-ZINC04686340

 MMsINC code: MMs00941976
Type: Neutral
Formula: C11H16N2O2S
SMILES:   s1cccc1C(=O)NCC(=O)NCCCC
InChI:   InChI=1/C11H16N2O2S/c1-2-3-6-12-10(14)8-13-11(15)9-5-4-7-16-9/h4-5,7H,2-3,6,8H2,1H3,(H,12,14)(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -2.55445  SlogP: 1.3942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116415  Sterimol/B1: 2.37515  Sterimol/B2: 2.37649  Sterimol/B3: 3.77043
  Sterimol/B4: 3.92158  Sterimol/L: 18.1557 
 
 Surface and Volume Properties
  Accessible surface: 492.205  Positive charged surface: 300.911  Negative charged surface: 191.295  Volume: 232.875
  Hydrophobic surface: 367.688  Hydrophilic surface: 124.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.