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CHEMSTAR-ZINC04553655

 MMsINC code: MMs01117474
Type: Neutral
Formula: C20H23N3O3S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C20H23N3O3S/c24-17(13-23-9-11-26-12-10-23)22-20-18(15-7-4-8-16(15)27-20)19(25)21-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,21,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=147.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -4.28493  SlogP: 2.75974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596856  Sterimol/B1: 2.45544  Sterimol/B2: 3.48714  Sterimol/B3: 3.52417
  Sterimol/B4: 11.4353  Sterimol/L: 15.7337 
 
 Surface and Volume Properties
  Accessible surface: 664.065  Positive charged surface: 476.643  Negative charged surface: 187.422  Volume: 362.375
  Hydrophobic surface: 588.601  Hydrophilic surface: 75.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01117475
CHEMSTAR-ZINC04553655