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CHEMBLOCK-ZINC01423268

 MMsINC code: MMs00519566
Type: Neutral
Formula: C12H13NO5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H13NO5S/c1-8-2-4-9(5-3-8)19(17,18)13-10(12(15)16)6-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -2.40636  SlogP: 0.75932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126155  Sterimol/B1: 2.73748  Sterimol/B2: 4.4906  Sterimol/B3: 4.6403
  Sterimol/B4: 5.26653  Sterimol/L: 13.0585 
 
 Surface and Volume Properties
  Accessible surface: 465.022  Positive charged surface: 249.12  Negative charged surface: 215.902  Volume: 235.375
  Hydrophobic surface: 307.937  Hydrophilic surface: 157.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00519567
CHEMBLOCK-ZINC01423268