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ANALYTICONDISCOVERY-ZINC03839545

 MMsINC code: MMs00026645
Type: Ionized
Formula: C12H14NO5S-
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C12H15NO5S/c1-8-2-4-10(5-3-8)19(17,18)13-7-9(14)6-11(13)12(15)16/h2-5,9,11,14H,6-7H2,1H3,(H,15,16)/p-1/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=52.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -2.17672  SlogP: -1.13118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213536  Sterimol/B1: 3.00233  Sterimol/B2: 3.83787  Sterimol/B3: 4.92397
  Sterimol/B4: 5.73356  Sterimol/L: 12.6984 
 
 Surface and Volume Properties
  Accessible surface: 448.744  Positive charged surface: 229.231  Negative charged surface: 219.513  Volume: 243.75
  Hydrophobic surface: 283.586  Hydrophilic surface: 165.158
 
 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:


MMs00026644
ANALYTICONDISCOVERY-ZINC03839545