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PUBCHEM-ZINC04858699

 MMsINC code: MMs03179281
Type: Neutral
Formula: C15H23N3O2S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=S)NCC)cc1
InChI:   InChI=1/C15H23N3O2S2/c1-3-16-15(21)17-13-4-6-14(7-5-13)22(19,20)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3,(H2,16,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.5 g/mol  logS: -4.15497  SlogP: 2.4135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842248  Sterimol/B1: 3.68161  Sterimol/B2: 3.85158  Sterimol/B3: 4.14998
  Sterimol/B4: 5.96824  Sterimol/L: 17.0181 
 
 Surface and Volume Properties
  Accessible surface: 582.01  Positive charged surface: 380.596  Negative charged surface: 201.414  Volume: 317.875
  Hydrophobic surface: 390.713  Hydrophilic surface: 191.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.