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NCID-ZINC04706578

 MMsINC code: MMs02395119
Type: Ionized
Formula: C11H20NO5S-
SMILES:   [S-]CC[NH2+]C1C2OC(OCC2OC(OC)C1[O-])C
InChI:   InChI=1/C11H20NO5S/c1-6-15-5-7-10(16-6)8(12-3-4-18)9(13)11(14-2)17-7/h6-12,18H,3-5H2,1-2H3/q-1/t6-,7+,8-,9+,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.349 g/mol  logS: -1.28124  SlogP: -1.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216981  Sterimol/B1: 4.2457  Sterimol/B2: 4.44352  Sterimol/B3: 4.79795
  Sterimol/B4: 6.25711  Sterimol/L: 13.3468 
 
 Surface and Volume Properties
  Accessible surface: 492.872  Positive charged surface: 333.13  Negative charged surface: 159.742  Volume: 252.125
  Hydrophobic surface: 335.831  Hydrophilic surface: 157.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs02395118
NCID-ZINC04706578