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IFLAB-ZINC04128321

 MMsINC code: MMs02019416
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1cccc1CN(C(=O)C=1C=CC(=O)NC=1)C(CC)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H29N3O3S/c1-3-22(2,21(28)24-17-8-5-4-6-9-17)25(15-18-10-7-13-29-18)20(27)16-11-12-19(26)23-14-16/h7,10-14,17H,3-6,8-9,15H2,1-2H3,(H,23,26)(H,24,28)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=356.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.84098  SlogP: 3.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130528  Sterimol/B1: 2.39408  Sterimol/B2: 5.15535  Sterimol/B3: 5.7597
  Sterimol/B4: 6.14774  Sterimol/L: 16.8111 
 
 Surface and Volume Properties
  Accessible surface: 626.396  Positive charged surface: 379.093  Negative charged surface: 247.302  Volume: 387.5
  Hydrophobic surface: 475.402  Hydrophilic surface: 150.994
 
 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.