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MAYBRIDGE-ZINC04377622

 MMsINC code: MMs02172810
Type: Neutral
Formula: C23H17NS2
SMILES:   S1c2c(N=C(CC1c1ccsc1)c1cc3c(cc1)cccc3)cccc2
InChI:   InChI=1/C23H17NS2/c1-2-6-17-13-18(10-9-16(17)5-1)21-14-23(19-11-12-25-15-19)26-22-8-4-3-7-20(22)24-21/h1-13,15,23H,14H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=121.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -7.96011  SlogP: 7.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504963  Sterimol/B1: 3.50822  Sterimol/B2: 3.71473  Sterimol/B3: 6.05801
  Sterimol/B4: 7.45853  Sterimol/L: 15.2896 
 
 Surface and Volume Properties
  Accessible surface: 617.856  Positive charged surface: 288.768  Negative charged surface: 317.453  Volume: 351.625
  Hydrophobic surface: 586.41  Hydrophilic surface: 31.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.