MMsINC Database Search


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MMsINC code: MMs02716580

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

S(C(C(=O)c1ccccc1)c1ccccc1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C23H20N2OS/c1-15-13-19-20(14-16(15)2)25-23(24-19)27-22(18-11-7-4-8-12-18)21(26)17-9-5-3-6-10-17/h3-14,22H,1-2H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2743 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -8.24271	SlogP: 5.99154	Reactive groups: 0

Topological Properties
Globularity: 0.139103	Sterimol/B1: 2.83076	Sterimol/B2: 4.25923	Sterimol/B3: 4.86839
Sterimol/B4: 6.76902	Sterimol/L: 17.7065

Surface and Volume Properties
Accessible surface: 629.45	Positive charged surface: 347.899	Negative charged surface: 281.552	Volume: 365
Hydrophobic surface: 534.001	Hydrophilic surface: 95.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.