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NCID-ZINC04706579

 MMsINC code: MMs02395121
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1506 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: 0.125453  Sterimol/B1: 2.16044  Sterimol/B2: 3.41505  Sterimol/B3: 3.70585
  Sterimol/B4: 8.90577  Sterimol/L: 13.874 
 
 Surface and Volume Properties
  Accessible surface: 496.634  Positive charged surface: 331.196  Negative charged surface: 165.438  Volume: 252.5
  Hydrophobic surface: 319.823  Hydrophilic surface: 176.811
 
 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:


MMs02395120
NCID-ZINC04706579