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IBS-ZINC05178517

 MMsINC code: MMs01927713
Type: Neutral
Formula: C20H24N6O2S
SMILES:   S(=O)(=O)(Nc1nc2n(n1)C(CC(N2)c1ccc(cc1)C)c1ccccc1)N(C)C
InChI:   InChI=1/C20H24N6O2S/c1-14-9-11-15(12-10-14)17-13-18(16-7-5-4-6-8-16)26-20(21-17)22-19(23-26)24-29(27,28)25(2)3/h4-12,17-18H,13H2,1-3H3,(H2,21,22,23,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.518 g/mol  logS: -4.84851  SlogP: 3.14212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172501  Sterimol/B1: 2.67534  Sterimol/B2: 3.09991  Sterimol/B3: 6.00506
  Sterimol/B4: 9.89493  Sterimol/L: 16.4468 
 
 Surface and Volume Properties
  Accessible surface: 667.422  Positive charged surface: 427.147  Negative charged surface: 240.275  Volume: 379.125
  Hydrophobic surface: 530.737  Hydrophilic surface: 136.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.