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PUBCHEM-ZINC04830501

 MMsINC code: MMs03176700
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S=C1Nc2cc(C)c(cc2N1C1OC(CO)C(O)C1O)C
InChI:   InChI=1/C14H18N2O4S/c1-6-3-8-9(4-7(6)2)16(14(21)15-8)13-12(19)11(18)10(5-17)20-13/h3-4,10-13,17-19H,5H2,1-2H3,(H,15,21)/t10-,11+,12+,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.46657  SlogP: 0.25924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833814  Sterimol/B1: 3.11507  Sterimol/B2: 3.75179  Sterimol/B3: 4.782
  Sterimol/B4: 7.10947  Sterimol/L: 13.0795 
 
 Surface and Volume Properties
  Accessible surface: 511.634  Positive charged surface: 334.604  Negative charged surface: 177.03  Volume: 277.625
  Hydrophobic surface: 298.474  Hydrophilic surface: 213.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.