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IBS-ZINC02238985

 MMsINC code: MMs01812671
Type: Neutral
Formula: C21H18N6O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)cc
1
InChI:   InChI=1/C21H18N6O4S/c1-13-10-11-22-21(23-13)27-32(30,31)15-8-6-14(7-9-15)24-20(29)18-12-17(25-26-18)16-4-2-3-5-19(16)28/h2-12,28H,1H3,(H,24,29)(H,25,26)(H,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.479 g/mol  logS: -5.45689  SlogP: 2.93382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450663  Sterimol/B1: 2.43118  Sterimol/B2: 2.53271  Sterimol/B3: 5.87567
  Sterimol/B4: 8.0536  Sterimol/L: 21.8742 
 
 Surface and Volume Properties
  Accessible surface: 710.141  Positive charged surface: 400.927  Negative charged surface: 309.214  Volume: 389
  Hydrophobic surface: 464.531  Hydrophilic surface: 245.61
 
 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.