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ENAMINE-ZINC03432778

 MMsINC code: MMs01438629
Type: Neutral
Formula: C23H29N3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1N(S(=O)(=O)CC)Cc2c(C1)cccc2)c1ccc
(cc1)C
InChI:   InChI=1/C23H29N3O5S2/c1-3-32(28,29)26-17-20-7-5-4-6-19(20)16-22(26)23(27)24-12-14-25(15-13-24)33(30,31)21-10-8-18(2)9-11-21/h4-11,22H,3,12-17H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.633 g/mol  logS: -4.1508  SlogP: 1.87089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080463  Sterimol/B1: 2.02749  Sterimol/B2: 2.49512  Sterimol/B3: 5.77279
  Sterimol/B4: 10.2317  Sterimol/L: 18.3379 
 
 Surface and Volume Properties
  Accessible surface: 730.113  Positive charged surface: 441.891  Negative charged surface: 288.222  Volume: 436.75
  Hydrophobic surface: 598.011  Hydrophilic surface: 132.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.