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CHEMDIV-ZINC07005317

 MMsINC code: MMs01070740
Type: Neutral
Formula: C21H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCC1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C21H29N3O4S/c1-15-16(2)22-28-21(15)17-8-9-19(27-3)20(14-17)29(25,26)24-12-10-23(11-13-24)18-6-4-5-7-18/h8-9,14,18H,4-7,10-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=111.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -3.86686  SlogP: 3.21594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653067  Sterimol/B1: 2.33756  Sterimol/B2: 4.45312  Sterimol/B3: 6.06512
  Sterimol/B4: 7.18312  Sterimol/L: 19.1536 
 
 Surface and Volume Properties
  Accessible surface: 677.917  Positive charged surface: 469.337  Negative charged surface: 208.581  Volume: 394.875
  Hydrophobic surface: 596.86  Hydrophilic surface: 81.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01070741
CHEMDIV-ZINC07005317