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IBS-ZINC02337181

 MMsINC code: MMs01836193
Type: Neutral
Formula: C21H22N4O3S2
SMILES:   s1c2CCCCc2c2c1ncnc2SCC(=O)Nc1cc(NC(=O)C)ccc1OC
InChI:   InChI=1/C21H22N4O3S2/c1-12(26)24-13-7-8-16(28-2)15(9-13)25-18(27)10-29-20-19-14-5-3-4-6-17(14)30-21(19)23-11-22-20/h7-9,11H,3-6,10H2,1-2H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.564 g/mol  logS: -7.2304  SlogP: 4.26784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026469  Sterimol/B1: 1.97174  Sterimol/B2: 2.61526  Sterimol/B3: 3.80332
  Sterimol/B4: 10.968  Sterimol/L: 17.4964 
 
 Surface and Volume Properties
  Accessible surface: 722.124  Positive charged surface: 502.71  Negative charged surface: 214.542  Volume: 394.125
  Hydrophobic surface: 536.933  Hydrophilic surface: 185.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.