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ENAMINE-ZINC03886533

 MMsINC code: MMs01527939
Type: Ionized
Formula: C15H20NO5S-
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H21NO5S/c1-15(2,3)10-4-6-12(7-5-10)22(20,21)16-9-11(17)8-13(16)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/p-1/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.393 g/mol  logS: -3.72238  SlogP: -0.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142858  Sterimol/B1: 3.84862  Sterimol/B2: 4.27258  Sterimol/B3: 4.52713
  Sterimol/B4: 4.70293  Sterimol/L: 14.0551 
 
 Surface and Volume Properties
  Accessible surface: 518.747  Positive charged surface: 307.364  Negative charged surface: 211.383  Volume: 295.625
  Hydrophobic surface: 306.818  Hydrophilic surface: 211.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01527938
ENAMINE-ZINC03886533