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NCID-ZINC05521086

 MMsINC code: MMs02470435
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1C(C)(C)C(NC1C1NC(=O)C(NC1=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-14(24-16)10-13(21)17-9(12(20)18-10)8-6-4-3-5-7-8/h3-7,9-11,14,19H,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10+,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.29107  SlogP: 0.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321658  Sterimol/B1: 3.98804  Sterimol/B2: 4.20023  Sterimol/B3: 4.74021
  Sterimol/B4: 6.67803  Sterimol/L: 11.8192 
 
 Surface and Volume Properties
  Accessible surface: 496.178  Positive charged surface: 312.987  Negative charged surface: 183.191  Volume: 304.375
  Hydrophobic surface: 255.345  Hydrophilic surface: 240.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02470436
NCID-ZINC05521086