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IFLAB-ZINC04519513

 MMsINC code: MMs02058641
Type: Neutral
Formula: C19H25N3O4S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NCCN(C)C
InChI:   InChI=1/C19H25N3O4S2/c1-14-6-8-15(9-7-14)28(25,26)17(16-5-4-12-27-16)13-21-19(24)18(23)20-10-11-22(2)3/h4-9,12,17H,10-11,13H2,1-3H3,(H,20,23)(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.558 g/mol  logS: -3.81709  SlogP: 1.46102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279195  Sterimol/B1: 2.30525  Sterimol/B2: 3.2296  Sterimol/B3: 4.32863
  Sterimol/B4: 8.67776  Sterimol/L: 21.0311 
 
 Surface and Volume Properties
  Accessible surface: 703.57  Positive charged surface: 458.393  Negative charged surface: 245.177  Volume: 388.625
  Hydrophobic surface: 562.44  Hydrophilic surface: 141.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02058642
IFLAB-ZINC04519513