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ENAMINE-ZINC03553871

 MMsINC code: MMs01505250
Type: Neutral
Formula: C18H18ClN3O5S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2cc([N+](=O)[O-])c(SC)cc2)c
c1
InChI:   InChI=1/C18H18ClN3O5S2/c1-28-17-7-2-13(12-16(17)22(24)25)18(23)20-8-10-21(11-9-20)29(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.943 g/mol  logS: -5.82768  SlogP: 3.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114443  Sterimol/B1: 3.23839  Sterimol/B2: 3.31736  Sterimol/B3: 5.90649
  Sterimol/B4: 7.43148  Sterimol/L: 17.9265 
 
 Surface and Volume Properties
  Accessible surface: 653.481  Positive charged surface: 299.037  Negative charged surface: 354.445  Volume: 373
  Hydrophobic surface: 468.333  Hydrophilic surface: 185.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.