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IFLAB-ZINC04139553

 MMsINC code: MMs02021846
Type: Neutral
Formula: C20H29N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C20H29N3O2S2/c1-4-22-11-13-23(14-12-22)20(19-6-5-15-26-19)17(3)21-27(24,25)18-9-7-16(2)8-10-18/h5-10,15,17,20-21H,4,11-14H2,1-3H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.603 g/mol  logS: -3.87039  SlogP: 3.19762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998081  Sterimol/B1: 3.0019  Sterimol/B2: 4.19964  Sterimol/B3: 5.03701
  Sterimol/B4: 9.03784  Sterimol/L: 17.299 
 
 Surface and Volume Properties
  Accessible surface: 658.888  Positive charged surface: 411.244  Negative charged surface: 247.644  Volume: 387.5
  Hydrophobic surface: 553.931  Hydrophilic surface: 104.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02021847
IFLAB-ZINC04139553