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IBS-ZINC02333692

 MMsINC code: MMs01835203
Type: Neutral
Formula: C11H20N2O3S
SMILES:   S(CCC(NC(=O)N1CCCC1)C(OC)=O)C
InChI:   InChI=1/C11H20N2O3S/c1-16-10(14)9(5-8-17-2)12-11(15)13-6-3-4-7-13/h9H,3-8H2,1-2H3,(H,12,15)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.358 g/mol  logS: -1.65254  SlogP: 1.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930407  Sterimol/B1: 2.14301  Sterimol/B2: 3.1048  Sterimol/B3: 3.66196
  Sterimol/B4: 10.6881  Sterimol/L: 12.5575 
 
 Surface and Volume Properties
  Accessible surface: 525.464  Positive charged surface: 385.689  Negative charged surface: 139.775  Volume: 253
  Hydrophobic surface: 418.924  Hydrophilic surface: 106.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.