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PUBCHEM-ZINC02639016

 MMsINC code: MMs02908081
Type: Neutral
Formula: C18H21N5OS
SMILES:   S(CCNCCO)c1nnc(n1-c1ccccc1C)-c1cccnc1
InChI:   InChI=1/C18H21N5OS/c1-14-5-2-3-7-16(14)23-17(15-6-4-8-20-13-15)21-22-18(23)25-12-10-19-9-11-24/h2-8,13,19,24H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.466 g/mol  logS: -4.47678  SlogP: 2.31172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631805  Sterimol/B1: 2.23683  Sterimol/B2: 4.9777  Sterimol/B3: 6.13127
  Sterimol/B4: 6.61363  Sterimol/L: 18.6914 
 
 Surface and Volume Properties
  Accessible surface: 626.421  Positive charged surface: 424.486  Negative charged surface: 201.935  Volume: 341.125
  Hydrophobic surface: 482.517  Hydrophilic surface: 143.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02908082
PUBCHEM-ZINC02639016