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CHEMBRIDGE-ZINC00986468

 MMsINC code: MMs00649810
Type: Neutral
Formula: C18H22N4O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H22N4O2S/c1-23-15-11-14(12-16(13-15)24-2)20-18(25)22-9-7-21(8-10-22)17-5-3-4-6-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.80025  SlogP: 2.6178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465496  Sterimol/B1: 2.50566  Sterimol/B2: 3.42285  Sterimol/B3: 4.78408
  Sterimol/B4: 7.06541  Sterimol/L: 18.3763 
 
 Surface and Volume Properties
  Accessible surface: 626.485  Positive charged surface: 472.624  Negative charged surface: 153.861  Volume: 339.875
  Hydrophobic surface: 523.422  Hydrophilic surface: 103.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.