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IFLAB-ZINC04568906

 MMsINC code: MMs02059544
Type: Neutral
Formula: C18H23N3O4S2
SMILES:   s1cccc1S(=O)(=O)NCC(N1CCN(CC1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C18H23N3O4S2/c1-20-6-8-21(9-7-20)15(12-19-27(22,23)18-3-2-10-26-18)14-4-5-16-17(11-14)25-13-24-16/h2-5,10-11,15,19H,6-9,12-13H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -2.85549  SlogP: 1.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164519  Sterimol/B1: 2.45442  Sterimol/B2: 3.13766  Sterimol/B3: 5.18785
  Sterimol/B4: 10.3479  Sterimol/L: 15.4787 
 
 Surface and Volume Properties
  Accessible surface: 639.317  Positive charged surface: 416.123  Negative charged surface: 223.194  Volume: 358.875
  Hydrophobic surface: 505.803  Hydrophilic surface: 133.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02059545
IFLAB-ZINC04568906