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IBS-ZINC02282654

 MMsINC code: MMs01823253
Type: Neutral
Formula: C21H18N4O5S
SMILES:   S=C1NC(=O)/C(=C/c2[nH]c3c(n2)cccc3)/C(=O)N1c1cc(OC)c(OC)c(OC
)c1
InChI:   InChI=1/C21H18N4O5S/c1-28-15-8-11(9-16(29-2)18(15)30-3)25-20(27)12(19(26)24-21(25)31)10-17-22-13-6-4-5-7-14(13)23-17/h4-10H,1-3H3,(H,22,23)(H,24,26,31)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.464 g/mol  logS: -6.18491  SlogP: 2.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642275  Sterimol/B1: 2.42425  Sterimol/B2: 4.3092  Sterimol/B3: 4.74739
  Sterimol/B4: 9.35135  Sterimol/L: 20.1477 
 
 Surface and Volume Properties
  Accessible surface: 684.402  Positive charged surface: 466.468  Negative charged surface: 217.934  Volume: 382.5
  Hydrophobic surface: 486.205  Hydrophilic surface: 198.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.