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PUBCHEM-ZINC05942165

 MMsINC code: MMs03454534
Type: Neutral
Formula: C20H24N6O4S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(CC2)C(=O)C2OCCC2)cc1
InChI:   InChI=1/C20H24N6O4S2/c27-18(17-3-1-14-30-17)25-10-12-26(13-11-25)20(31)23-15-4-6-16(7-5-15)32(28,29)24-19-21-8-2-9-22-19/h2,4-9,17H,1,3,10-14H2,(H,23,31)(H,21,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.582 g/mol  logS: -4.85266  SlogP: 1.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299082  Sterimol/B1: 2.56177  Sterimol/B2: 3.03157  Sterimol/B3: 4.09056
  Sterimol/B4: 9.08576  Sterimol/L: 20.4768 
 
 Surface and Volume Properties
  Accessible surface: 720.627  Positive charged surface: 480.13  Negative charged surface: 240.496  Volume: 410.625
  Hydrophobic surface: 502.023  Hydrophilic surface: 218.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.