MMsINC Database Search


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MMsINC code: MMs01165948

Type: Neutral
Formula: C₂₃H₂₂N₂OS

SMILES:

s1c2n(Cc3cc(ccc3)C)c(cc2cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C23H22N2OS/c1-16-7-6-8-18(13-16)15-25-21(14-20-11-12-27-23(20)25)22(26)24-17(2)19-9-4-3-5-10-19/h3-14,17H,15H2,1-2H3,(H,24,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.859 kcal/mol

Physical Properties
Molecular Weight: 374.508 g/mol	logS: -6.62302	SlogP: 5.91242	Reactive groups: 0

Topological Properties
Globularity: 0.10605	Sterimol/B1: 2.10699	Sterimol/B2: 3.42574	Sterimol/B3: 3.61731
Sterimol/B4: 9.983	Sterimol/L: 15.6956

Surface and Volume Properties
Accessible surface: 608.832	Positive charged surface: 329.784	Negative charged surface: 272.911	Volume: 368.75
Hydrophobic surface: 544.359	Hydrophilic surface: 64.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.