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ENAMINE-ZINC05129539

 MMsINC code: MMs01591781
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-/m0/s1

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Potential Energy
Epot(MMFF94)=53.8244 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: 0.0514097  Sterimol/B1: 2.60789  Sterimol/B2: 3.515  Sterimol/B3: 3.72638
  Sterimol/B4: 11.341  Sterimol/L: 17.027 
 
 Surface and Volume Properties
  Accessible surface: 691.92  Positive charged surface: 429.373  Negative charged surface: 262.547  Volume: 376.5
  Hydrophobic surface: 582.818  Hydrophilic surface: 109.102
 
 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.