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PUBCHEM-ZINC00429299

 MMsINC code: MMs02682647
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S=C1N=C(NCCC=2CCCCC=2)c2cc(OC)c(OC)cc2N1
InChI:   InChI=1/C18H23N3O2S/c1-22-15-10-13-14(11-16(15)23-2)20-18(24)21-17(13)19-9-8-12-6-4-3-5-7-12/h6,10-11H,3-5,7-9H2,1-2H3,(H2,19,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -5.33574  SlogP: 3.6409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365836  Sterimol/B1: 2.48258  Sterimol/B2: 3.38377  Sterimol/B3: 3.6173
  Sterimol/B4: 10.5614  Sterimol/L: 18.8347 
 
 Surface and Volume Properties
  Accessible surface: 629.846  Positive charged surface: 455.763  Negative charged surface: 174.083  Volume: 333.75
  Hydrophobic surface: 471.995  Hydrophilic surface: 157.851
 
 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: no related molecules available.