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PUBCHEM-ZINC04642501

 MMsINC code: MMs03144853
Type: Neutral
Formula: C12H18N2O4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)CCC(N)C(O)=O
InChI:   InChI=1/C12H18N2O4S/c1-8-3-4-10(7-9(8)2)14-19(17,18)6-5-11(13)12(15)16/h3-4,7,11,14H,5-6,13H2,1-2H3,(H,15,16)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -2.05967  SlogP: 0.84714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126285  Sterimol/B1: 2.58288  Sterimol/B2: 3.30573  Sterimol/B3: 5.02203
  Sterimol/B4: 6.58304  Sterimol/L: 15.1723 
 
 Surface and Volume Properties
  Accessible surface: 514.353  Positive charged surface: 298.28  Negative charged surface: 216.074  Volume: 256.375
  Hydrophobic surface: 287.205  Hydrophilic surface: 227.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.