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CHEMDIV-ZINC06809321

 MMsINC code: MMs01036845
Type: Neutral
Formula: C17H21N3OS
SMILES:   S(CCCN1C=Nc2c([nH]c3c2cc(cc3)C)C1=O)CCC
InChI:   InChI=1/C17H21N3OS/c1-3-8-22-9-4-7-20-11-18-15-13-10-12(2)5-6-14(13)19-16(15)17(20)21/h5-6,10-11,19H,3-4,7-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -4.62111  SlogP: 4.12522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330997  Sterimol/B1: 2.73465  Sterimol/B2: 3.80033  Sterimol/B3: 4.37176
  Sterimol/B4: 4.43536  Sterimol/L: 20.7173 
 
 Surface and Volume Properties
  Accessible surface: 602.106  Positive charged surface: 401.679  Negative charged surface: 194.198  Volume: 312
  Hydrophobic surface: 447.606  Hydrophilic surface: 154.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.