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IFLAB-ZINC04139203

 MMsINC code: MMs02021461
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccc(cc1)C)C
InChI:   InChI=1/C21H27N3O3S/c1-15-5-7-17(8-6-15)14-22-20(25)21(26)23-16(2)19(18-4-3-13-28-18)24-9-11-27-12-10-24/h3-8,13,16,19H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.26865  SlogP: 2.61282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046332  Sterimol/B1: 3.59617  Sterimol/B2: 3.98528  Sterimol/B3: 4.17804
  Sterimol/B4: 7.59268  Sterimol/L: 20.4038 
 
 Surface and Volume Properties
  Accessible surface: 697.174  Positive charged surface: 450.107  Negative charged surface: 247.067  Volume: 387.375
  Hydrophobic surface: 576.396  Hydrophilic surface: 120.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021462
IFLAB-ZINC04139203