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CHEMDIV-ZINC06921079

 MMsINC code: MMs01063418
Type: Neutral
Formula: C16H21N3OS
SMILES:   S1CC(N=C1c1cccnc1)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C16H21N3OS/c1-11-4-6-13(7-5-11)18-15(20)14-10-21-16(19-14)12-3-2-8-17-9-12/h2-3,8-9,11,13-14H,4-7,10H2,1H3,(H,18,20)/t11-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -3.88203  SlogP: 2.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567219  Sterimol/B1: 2.7238  Sterimol/B2: 3.33617  Sterimol/B3: 3.92626
  Sterimol/B4: 5.46541  Sterimol/L: 17.3726 
 
 Surface and Volume Properties
  Accessible surface: 543.694  Positive charged surface: 383.4  Negative charged surface: 160.295  Volume: 297.25
  Hydrophobic surface: 423.932  Hydrophilic surface: 119.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.