MMsINC Database Search


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MMsINC code: MMs02690246

Type: Neutral
Formula: C₁₅H₁₃NOS

SMILES:

S1c2c(N(c3c1cccc3)C)cc(cc2)C(=O)C

InChI:

InChI=1/C15H13NOS/c1-10(17)11-7-8-15-13(9-11)16(2)12-5-3-4-6-14(12)18-15/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7801 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -4.05247	SlogP: 4.1217	Reactive groups: 0

Topological Properties
Globularity: 0.0282461	Sterimol/B1: 2.29488	Sterimol/B2: 3.30887	Sterimol/B3: 4.19158
Sterimol/B4: 4.64738	Sterimol/L: 14.6885

Surface and Volume Properties
Accessible surface: 455.822	Positive charged surface: 259.802	Negative charged surface: 196.02	Volume: 242.625
Hydrophobic surface: 379.75	Hydrophilic surface: 76.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.