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IFLAB-ZINC05145515

 MMsINC code: MMs02071666
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CCC
InChI:   InChI=1/C12H17NO3S/c1-5-6-9(14)13-11-10(12(15)16-4)7(2)8(3)17-11/h5-6H2,1-4H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -3.13192  SlogP: 2.89014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032323  Sterimol/B1: 2.82851  Sterimol/B2: 3.27074  Sterimol/B3: 5.29808
  Sterimol/B4: 6.00341  Sterimol/L: 14.3338 
 
 Surface and Volume Properties
  Accessible surface: 497.634  Positive charged surface: 326.949  Negative charged surface: 170.685  Volume: 245
  Hydrophobic surface: 407.465  Hydrophilic surface: 90.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.