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NIH-ZINC04434982

 MMsINC code: MMs02535818
Type: Neutral
Formula: C19H26N4OS
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)c1cccnc1)C
InChI:   InChI=1/C19H26N4OS/c1-3-22-9-11-23(12-10-22)18(17-7-5-13-25-17)15(2)21-19(24)16-6-4-8-20-14-16/h4-8,13-15,18H,3,9-12H2,1-2H3,(H,21,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -2.44648  SlogP: 2.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237273  Sterimol/B1: 3.66389  Sterimol/B2: 4.139  Sterimol/B3: 4.9494
  Sterimol/B4: 9.43981  Sterimol/L: 13.9307 
 
 Surface and Volume Properties
  Accessible surface: 612.073  Positive charged surface: 429.944  Negative charged surface: 182.129  Volume: 358.125
  Hydrophobic surface: 527.903  Hydrophilic surface: 84.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02535819
NIH-ZINC04434982