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IBS-ZINC00528795

 MMsINC code: MMs01747087
Type: Neutral
Formula: C16H18N4OS
SMILES:   S=C(NCc1ccc(OCC)cc1)N\N=C\c1ccncc1
InChI:   InChI=1/C16H18N4OS/c1-2-21-15-5-3-13(4-6-15)11-18-16(22)20-19-12-14-7-9-17-10-8-14/h3-10,12H,2,11H2,1H3,(H2,18,20,22)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.413 g/mol  logS: -3.53389  SlogP: 2.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489948  Sterimol/B1: 3.21835  Sterimol/B2: 3.29253  Sterimol/B3: 4.2171
  Sterimol/B4: 9.4836  Sterimol/L: 16.5997 
 
 Surface and Volume Properties
  Accessible surface: 615.506  Positive charged surface: 399.051  Negative charged surface: 216.454  Volume: 305.75
  Hydrophobic surface: 436.762  Hydrophilic surface: 178.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01747088
IBS-ZINC00528795