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NANOSIN-ZINC03896886

 MMsINC code: MMs02203253
Type: Neutral
Formula: C23H26N2S
SMILES:   S=C(Nc1ccc(cc1)C12CC3CC(C1)CC(C2)C3)Nc1ccccc1
InChI:   InChI=1/C23H26N2S/c26-22(24-20-4-2-1-3-5-20)25-21-8-6-19(7-9-21)23-13-16-10-17(14-23)12-18(11-16)15-23/h1-9,16-18H,10-15H2,(H2,24,25,26)/t16-,17+,18-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.541 g/mol  logS: -9.27347  SlogP: 5.9633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554943  Sterimol/B1: 2.60519  Sterimol/B2: 3.76826  Sterimol/B3: 4.08287
  Sterimol/B4: 5.98422  Sterimol/L: 18.4936 
 
 Surface and Volume Properties
  Accessible surface: 611.231  Positive charged surface: 406.159  Negative charged surface: 205.072  Volume: 361.5
  Hydrophobic surface: 527.476  Hydrophilic surface: 83.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.