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CHEMDIV-ZINC03017766

 MMsINC code: MMs00902477
Type: Neutral
Formula: C21H32N4O4S2
SMILES:   S(=O)(=O)(NCCN(C)C)c1ccc(cc1)Cc1ccc(S(=O)(=O)NCCN(C)C)cc1
InChI:   InChI=1/C21H32N4O4S2/c1-24(2)15-13-22-30(26,27)20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)31(28,29)23-14-16-25(3)4/h5-12,22-23H,13-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.643 g/mol  logS: -2.973  SlogP: 0.95717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376193  Sterimol/B1: 2.98121  Sterimol/B2: 3.64816  Sterimol/B3: 4.73461
  Sterimol/B4: 6.12241  Sterimol/L: 23.9035 
 
 Surface and Volume Properties
  Accessible surface: 783.079  Positive charged surface: 556.071  Negative charged surface: 227.008  Volume: 439.375
  Hydrophobic surface: 609.879  Hydrophilic surface: 173.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00902478
CHEMDIV-ZINC03017766