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CHEMDIV-ZINC06877764

 MMsINC code: MMs01053261
Type: Neutral
Formula: C18H20N4OS
SMILES:   S(C(CC)C(=O)NCCc1ccccc1)c1[nH]c2cccnc2n1
InChI:   InChI=1/C18H20N4OS/c1-2-15(17(23)20-12-10-13-7-4-3-5-8-13)24-18-21-14-9-6-11-19-16(14)22-18/h3-9,11,15H,2,10,12H2,1H3,(H,20,23)(H,19,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.93756  SlogP: 3.18747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584024  Sterimol/B1: 2.556  Sterimol/B2: 2.66802  Sterimol/B3: 3.96459
  Sterimol/B4: 11.131  Sterimol/L: 15.6134 
 
 Surface and Volume Properties
  Accessible surface: 625.392  Positive charged surface: 393.665  Negative charged surface: 231.728  Volume: 327.75
  Hydrophobic surface: 481.408  Hydrophilic surface: 143.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.