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CHEMDIV-ZINC06901488

 MMsINC code: MMs01059321
Type: Neutral
Formula: C20H30N4O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)NCCN(C)C)cc1
InChI:   InChI=1/C20H30N4O3S/c1-22(2)14-10-21-20(25)16-23-13-9-17-15-18(7-8-19(17)23)28(26,27)24-11-5-3-4-6-12-24/h7-9,13,15H,3-6,10-12,14,16H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -2.50873  SlogP: 2.1502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316713  Sterimol/B1: 3.29743  Sterimol/B2: 3.46873  Sterimol/B3: 4.33334
  Sterimol/B4: 7.01971  Sterimol/L: 21.4584 
 
 Surface and Volume Properties
  Accessible surface: 691.891  Positive charged surface: 506.598  Negative charged surface: 179.711  Volume: 391.5
  Hydrophobic surface: 584.636  Hydrophilic surface: 107.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01059322
CHEMDIV-ZINC06901488