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NCID-ZINC04706597

 MMsINC code: MMs02395162
Type: Ionized
Formula: C9H18NO5S-
SMILES:   [S-]CC[NH2+]C1C([O-])C(OC(CO)C1O)OC
InChI:   InChI=1/C9H18NO5S/c1-14-9-8(13)6(10-2-3-16)7(12)5(4-11)15-9/h5-12,16H,2-4H2,1H3/q-1/t5-,6+,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.311 g/mol  logS: -0.2341  SlogP: -3.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135757  Sterimol/B1: 2.29339  Sterimol/B2: 3.08118  Sterimol/B3: 4.21518
  Sterimol/B4: 6.70786  Sterimol/L: 13.3787 
 
 Surface and Volume Properties
  Accessible surface: 452.448  Positive charged surface: 286.551  Negative charged surface: 165.896  Volume: 225.75
  Hydrophobic surface: 251.995  Hydrophilic surface: 200.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs02395161
NCID-ZINC04706597