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IBS-ZINC02197550

 MMsINC code: MMs01799350
Type: Neutral
Formula: C23H22N6O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(cc(C)c2
O)C)cc1
InChI:   InChI=1/C23H22N6O4S/c1-13-10-14(2)21(30)18(11-13)19-12-20(28-27-19)22(31)26-16-4-6-17(7-5-16)34(32,33)29-23-24-9-8-15(3)25-23/h4-12,30H,1-3H3,(H,26,31)(H,27,28)(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.533 g/mol  logS: -6.09128  SlogP: 3.55066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455869  Sterimol/B1: 2.26906  Sterimol/B2: 3.00931  Sterimol/B3: 7.05676
  Sterimol/B4: 7.14963  Sterimol/L: 22.1743 
 
 Surface and Volume Properties
  Accessible surface: 761.768  Positive charged surface: 447.645  Negative charged surface: 314.124  Volume: 420.625
  Hydrophobic surface: 523.067  Hydrophilic surface: 238.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.