MMsINC Database Search


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MMsINC code: MMs00593563

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

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

InChI:

InChI=1/C17H16N2OS/c1-11-8-14-15(9-12(11)2)19-17(18-14)21-10-16(20)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4635 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -6.47481	SlogP: 4.15474	Reactive groups: 0

Topological Properties
Globularity: 0.00574942	Sterimol/B1: 2.37728	Sterimol/B2: 2.51214	Sterimol/B3: 4.32093
Sterimol/B4: 4.82631	Sterimol/L: 17.8082

Surface and Volume Properties
Accessible surface: 556.852	Positive charged surface: 308.392	Negative charged surface: 248.46	Volume: 286.75
Hydrophobic surface: 436.745	Hydrophilic surface: 120.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.