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ENAMINE-ZINC01458133

 MMsINC code: MMs01240479
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(NOC(=O)C)cc1
InChI:   InChI=1/C14H18N2O6S/c1-10(17)22-15-12-4-6-13(7-5-12)23(20,21)16-8-2-3-11(9-16)14(18)19/h4-7,11,15H,2-3,8-9H2,1H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -1.74548  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650802  Sterimol/B1: 2.40107  Sterimol/B2: 3.70012  Sterimol/B3: 5.00944
  Sterimol/B4: 5.42617  Sterimol/L: 17.5984 
 
 Surface and Volume Properties
  Accessible surface: 562.125  Positive charged surface: 333.159  Negative charged surface: 228.966  Volume: 291.125
  Hydrophobic surface: 354.507  Hydrophilic surface: 207.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01240480
ENAMINE-ZINC01458133