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CHEMDIV-ZINC04922212

 MMsINC code: MMs00967998
Type: Neutral
Formula: C21H21N3OS
SMILES:   S(CC(=O)NCc1cccnc1)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C21H21N3OS/c25-20(23-13-15-6-5-11-22-12-15)14-26-21-16-7-1-3-9-18(16)24-19-10-4-2-8-17(19)21/h1,3,5-7,9,11-12H,2,4,8,10,13-14H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.76596  SlogP: 4.18344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675745  Sterimol/B1: 2.42853  Sterimol/B2: 4.03122  Sterimol/B3: 4.05613
  Sterimol/B4: 9.68941  Sterimol/L: 16.8574 
 
 Surface and Volume Properties
  Accessible surface: 639.398  Positive charged surface: 426.694  Negative charged surface: 208.583  Volume: 352.125
  Hydrophobic surface: 532.14  Hydrophilic surface: 107.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.