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ENAMINE-ZINC03331068

 MMsINC code: MMs01376726
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(n(c1C)-c1ccccc1)C
InChI:   InChI=1/C21H23N3O3S/c1-15-14-20(16(2)24(15)18-6-4-3-5-7-18)21(25)23-13-12-17-8-10-19(11-9-17)28(22,26)27/h3-11,14H,12-13H2,1-2H3,(H,23,25)(H2,22,26,27)

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Potential Energy
Epot(MMFF94)=62.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.37486  SlogP: 2.71401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03226  Sterimol/B1: 2.1879  Sterimol/B2: 3.1624  Sterimol/B3: 4.16497
  Sterimol/B4: 6.82422  Sterimol/L: 22.3523 
 
 Surface and Volume Properties
  Accessible surface: 688.921  Positive charged surface: 390.892  Negative charged surface: 298.029  Volume: 375
  Hydrophobic surface: 510.919  Hydrophilic surface: 178.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01376727
ENAMINE-ZINC03331068