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ENAMINE-ZINC03323485

 MMsINC code: MMs01371594
Type: Neutral
Formula: C18H23N3O5S2
SMILES:   s1c2c(cc1)C1(NC(=O)N(CC(=O)N(CC)C3CCS(=O)(=O)C3)C1=O)CCC2
InChI:   InChI=1/C18H23N3O5S2/c1-2-20(12-6-9-28(25,26)11-12)15(22)10-21-16(23)18(19-17(21)24)7-3-4-14-13(18)5-8-27-14/h5,8,12H,2-4,6-7,9-11H2,1H3,(H,19,24)/t12-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.53 g/mol  logS: -3.05204  SlogP: 1.17857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115183  Sterimol/B1: 2.47628  Sterimol/B2: 3.98367  Sterimol/B3: 4.21492
  Sterimol/B4: 8.5846  Sterimol/L: 15.4714 
 
 Surface and Volume Properties
  Accessible surface: 620.906  Positive charged surface: 350.584  Negative charged surface: 270.322  Volume: 365
  Hydrophobic surface: 434.288  Hydrophilic surface: 186.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.