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CHEMDIV-ZINC02494335

 MMsINC code: MMs00881588
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cccc1CN(C(=O)C=1C=CC(=O)NC=1)C(CC)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C21H27N3O3S/c1-3-21(2,20(27)23-16-7-4-5-8-16)24(14-17-9-6-12-28-17)19(26)15-10-11-18(25)22-13-15/h6,9-13,16H,3-5,7-8,14H2,1-2H3,(H,22,25)(H,23,27)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=413.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.32576  SlogP: 3.1405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173425  Sterimol/B1: 2.38134  Sterimol/B2: 5.06316  Sterimol/B3: 6.13809
  Sterimol/B4: 6.36965  Sterimol/L: 15.4358 
 
 Surface and Volume Properties
  Accessible surface: 602.474  Positive charged surface: 353.936  Negative charged surface: 248.537  Volume: 371.5
  Hydrophobic surface: 455.334  Hydrophilic surface: 147.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.