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NIH-ZINC04101677

 MMsINC code: MMs02531451
Type: Neutral
Formula: C21H26N4O5S2
SMILES:   s1cc(nc1NC(=O)CSCC(=O)N1CCN(CC1)C(OCC)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C21H26N4O5S2/c1-3-30-21(28)25-10-8-24(9-11-25)19(27)14-31-13-18(26)23-20-22-17(12-32-20)15-4-6-16(29-2)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.594 g/mol  logS: -5.18181  SlogP: 2.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00661  Sterimol/B1: 1.97162  Sterimol/B2: 3.08326  Sterimol/B3: 3.14186
  Sterimol/B4: 7.96472  Sterimol/L: 27.6795 
 
 Surface and Volume Properties
  Accessible surface: 799.96  Positive charged surface: 552.577  Negative charged surface: 247.384  Volume: 429.625
  Hydrophobic surface: 605.2  Hydrophilic surface: 194.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.