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IBS-ZINC05459104

 MMsINC code: MMs01950321
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S=C1N(C)C(=O)C(=CNC(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)N1C
InChI:   InChI=1/C18H18N4O4S/c1-21-15(23)12(16(24)22(2)18(21)27)9-20-14(17(25)26)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,25,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -3.7333  SlogP: 0.85237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182098  Sterimol/B1: 2.37462  Sterimol/B2: 4.98563  Sterimol/B3: 6.73823
  Sterimol/B4: 6.74968  Sterimol/L: 15.9308 
 
 Surface and Volume Properties
  Accessible surface: 613.738  Positive charged surface: 381.1  Negative charged surface: 228.485  Volume: 342.875
  Hydrophobic surface: 372.344  Hydrophilic surface: 241.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01950322
IBS-ZINC05459104