MMsINC Database Search


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MMsINC code: MMs02681635

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S=C1N2C(Cc3c(C2)cccc3)C(=O)N1c1c(cccc1C)C

InChI:

InChI=1/C19H18N2OS/c1-12-6-5-7-13(2)17(12)21-18(22)16-10-14-8-3-4-9-15(14)11-20(16)19(21)23/h3-9,16H,10-11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6546 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.49697	SlogP: 3.62821	Reactive groups: 0

Topological Properties
Globularity: 0.107906	Sterimol/B1: 2.21226	Sterimol/B2: 3.43442	Sterimol/B3: 5.38239
Sterimol/B4: 7.1208	Sterimol/L: 15.7362

Surface and Volume Properties
Accessible surface: 544.241	Positive charged surface: 287.753	Negative charged surface: 256.488	Volume: 311.75
Hydrophobic surface: 459.602	Hydrophilic surface: 84.639

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

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Ions/Tautomers related molecules: no related molecules available.