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PUBCHEM-ZINC04096144

 MMsINC code: MMs03089753
Type: Neutral
Formula: C9H17NO6S
SMILES:   S(CC1OC(O)C(O)C1O)CCC(N)C(O)=O
InChI:   InChI=1/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.302 g/mol  logS: -0.03598  SlogP: -2.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339207  Sterimol/B1: 2.60946  Sterimol/B2: 3.26613  Sterimol/B3: 4.2045
  Sterimol/B4: 4.34001  Sterimol/L: 15.8303 
 
 Surface and Volume Properties
  Accessible surface: 494.479  Positive charged surface: 347.134  Negative charged surface: 147.345  Volume: 226.875
  Hydrophobic surface: 168.479  Hydrophilic surface: 326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.