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ENAMINE-ZINC05129547

 MMsINC code: MMs01591787
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1cccc1CNC(=O)CSC1=Nc2c(cccc2)C(=O)N1CC1OCCC1
InChI:   InChI=1/C20H21N3O3S2/c24-18(21-11-15-6-4-10-27-15)13-28-20-22-17-8-2-1-7-16(17)19(25)23(20)12-14-5-3-9-26-14/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=53.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.57546  SlogP: 3.6864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405495  Sterimol/B1: 2.56766  Sterimol/B2: 3.42899  Sterimol/B3: 3.85103
  Sterimol/B4: 10.6949  Sterimol/L: 18.3629 
 
 Surface and Volume Properties
  Accessible surface: 693.787  Positive charged surface: 426.555  Negative charged surface: 267.233  Volume: 375.75
  Hydrophobic surface: 580.723  Hydrophilic surface: 113.064
 
 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.