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ENAMINE-ZINC05498588

 MMsINC code: MMs01617250
Type: Neutral
Formula: C25H20N2S2
SMILES:   s1c2c(nc1C(=Cc1ccc(cc1)C(C)C)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C25H20N2S2/c1-16(2)18-13-11-17(12-14-18)15-19(24-26-20-7-3-5-9-22(20)28-24)25-27-21-8-4-6-10-23(21)29-25/h3-16H,1-2H3

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Potential Energy
Epot(MMFF94)=135.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.581 g/mol  logS: -7.94787  SlogP: 7.43559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290607  Sterimol/B1: 2.14747  Sterimol/B2: 2.59725  Sterimol/B3: 3.90929
  Sterimol/B4: 10.4802  Sterimol/L: 18.4019 
 
 Surface and Volume Properties
  Accessible surface: 655.26  Positive charged surface: 364.723  Negative charged surface: 290.538  Volume: 395.625
  Hydrophobic surface: 581.04  Hydrophilic surface: 74.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.