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PUBCHEM-ZINC04761269

 MMsINC code: MMs03167316
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)CC1OCCC1
InChI:   InChI=1/C23H23N3O3S/c27-21(25-23-24-12-14-30-23)16-26(15-20-7-4-13-29-20)22(28)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-12,14,20H,4,7,13,15-16H2,(H,24,25,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=133.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -6.01422  SlogP: 4.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063919  Sterimol/B1: 3.60097  Sterimol/B2: 3.60481  Sterimol/B3: 4.66702
  Sterimol/B4: 10.1381  Sterimol/L: 18.1036 
 
 Surface and Volume Properties
  Accessible surface: 700.262  Positive charged surface: 420.845  Negative charged surface: 268.878  Volume: 397.25
  Hydrophobic surface: 605.361  Hydrophilic surface: 94.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.