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MAYBRIDGE-ZINC04389076

 MMsINC code: MMs02173367
Type: Neutral
Formula: C21H17NS2
SMILES:   S1c2c(N=C3C(CCc4c3cccc4)C1c1sccc1)cccc2
InChI:   InChI=1/C21H17NS2/c1-2-7-15-14(6-1)11-12-16-20(15)22-17-8-3-4-9-18(17)24-21(16)19-10-5-13-23-19/h1-10,13,16,21H,11-12H2/t16-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=112.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.506 g/mol  logS: -6.8088  SlogP: 6.37377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106047  Sterimol/B1: 3.30706  Sterimol/B2: 3.47009  Sterimol/B3: 3.91955
  Sterimol/B4: 9.80417  Sterimol/L: 13.9617 
 
 Surface and Volume Properties
  Accessible surface: 564.831  Positive charged surface: 296.436  Negative charged surface: 268.395  Volume: 328.5
  Hydrophobic surface: 533.435  Hydrophilic surface: 31.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.