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FDA-ZINC03831041

 MMsINC code: MMs01726933
Type: Neutral
Formula: C21H26N2OS2
SMILES:   S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(S(=O)C)cc2
InChI:   InChI=1/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.584 g/mol  logS: -4.88418  SlogP: 4.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974738  Sterimol/B1: 2.28729  Sterimol/B2: 4.03315  Sterimol/B3: 5.17834
  Sterimol/B4: 9.75525  Sterimol/L: 14.4477 
 
 Surface and Volume Properties
  Accessible surface: 612.309  Positive charged surface: 412.456  Negative charged surface: 199.853  Volume: 371.75
  Hydrophobic surface: 522.112  Hydrophilic surface: 90.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01726934
FDA-ZINC03831041