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MMsINC code: MMs03103005

Type: Neutral
Formula: C₂₃H₂₁N₃OS

SMILES:

s1c2c(CCN(C2)Cc2ccccc2)c(C#N)c1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3OS/c1-16-7-9-18(10-8-16)22(27)25-23-20(13-24)19-11-12-26(15-21(19)28-23)14-17-5-3-2-4-6-17/h2-10H,11-12,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.439 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -6.12087	SlogP: 5.27157	Reactive groups: 0

Topological Properties
Globularity: 0.0334021	Sterimol/B1: 3.73552	Sterimol/B2: 3.88886	Sterimol/B3: 4.58777
Sterimol/B4: 6.943	Sterimol/L: 19.294

Surface and Volume Properties
Accessible surface: 667.545	Positive charged surface: 387.675	Negative charged surface: 279.87	Volume: 376.25
Hydrophobic surface: 558.908	Hydrophilic surface: 108.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs03103006
PUBCHEM-ZINC04223590