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PUBCHEM-ZINC00490602

 MMsINC code: MMs02692336
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S=C(NCC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccccc1O
InChI:   InChI=1/C16H18N4O3S/c1-2-17-16(24)20-11(15(22)23)7-10-13(19-8-18-10)14(20)9-5-3-4-6-12(9)21/h3-6,8,11,14,21H,2,7H2,1H3,(H,17,24)(H,18,19)(H,22,23)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.54275  SlogP: 1.50587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348811  Sterimol/B1: 3.33777  Sterimol/B2: 5.30598  Sterimol/B3: 6.24682
  Sterimol/B4: 6.54173  Sterimol/L: 12.7268 
 
 Surface and Volume Properties
  Accessible surface: 529.74  Positive charged surface: 353.926  Negative charged surface: 175.813  Volume: 305.125
  Hydrophobic surface: 335.219  Hydrophilic surface: 194.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.