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PUBCHEM-ZINC01061175

 MMsINC code: MMs02762595
Type: Neutral
Formula: C18H21N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C18H21N3O3S/c22-18(20-13-15-6-4-10-19-12-15)16-7-5-11-21(14-16)25(23,24)17-8-2-1-3-9-17/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -2.28963  SlogP: 2.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497717  Sterimol/B1: 2.97327  Sterimol/B2: 3.40065  Sterimol/B3: 4.94438
  Sterimol/B4: 6.30556  Sterimol/L: 19.1022 
 
 Surface and Volume Properties
  Accessible surface: 612.186  Positive charged surface: 388.831  Negative charged surface: 223.356  Volume: 333.25
  Hydrophobic surface: 500.266  Hydrophilic surface: 111.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.