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IBS-ZINC02409967

 MMsINC code: MMs01854877
Type: Ionized
Formula: C12H21N2O3S-
SMILES:   S(CCC(NC(=O)N1CCCCC1C)C(=O)[O-])C
InChI:   InChI=1/C12H22N2O3S/c1-9-5-3-4-7-14(9)12(17)13-10(11(15)16)6-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/p-1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.377 g/mol  logS: -2.02964  SlogP: 0.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124195  Sterimol/B1: 2.28829  Sterimol/B2: 2.485  Sterimol/B3: 4.7643
  Sterimol/B4: 8.07397  Sterimol/L: 13.5674 
 
 Surface and Volume Properties
  Accessible surface: 511.444  Positive charged surface: 332.983  Negative charged surface: 178.461  Volume: 263.25
  Hydrophobic surface: 355.385  Hydrophilic surface: 156.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01854876
IBS-ZINC02409967