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PUBCHEM-ZINC01858680

 MMsINC code: MMs02828417
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(CCC(Nc1ncnc2n(cnc12)-c1ccc(OC)cc1)C(O)=O)C
InChI:   InChI=1/C17H19N5O3S/c1-25-12-5-3-11(4-6-12)22-10-20-14-15(18-9-19-16(14)22)21-13(17(23)24)7-8-26-2/h3-6,9-10,13H,7-8H2,1-2H3,(H,23,24)(H,18,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -4.5374  SlogP: 2.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398144  Sterimol/B1: 3.44649  Sterimol/B2: 4.41534  Sterimol/B3: 5.51691
  Sterimol/B4: 5.61514  Sterimol/L: 19.3339 
 
 Surface and Volume Properties
  Accessible surface: 653.525  Positive charged surface: 439.612  Negative charged surface: 213.913  Volume: 340.75
  Hydrophobic surface: 435.617  Hydrophilic surface: 217.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02828418
PUBCHEM-ZINC01858680