MMsINC Database Search


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MMsINC code: MMs02628362

Type: Neutral
Formula: C₁₅H₁₁NOS

SMILES:

s1cccc1C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C15H11NOS/c17-15(14-6-3-9-18-14)16-13-8-7-11-4-1-2-5-12(11)10-13/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2065 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -5.03942	SlogP: 4.1536	Reactive groups: 0

Topological Properties
Globularity: 0.0112982	Sterimol/B1: 2.38375	Sterimol/B2: 2.97796	Sterimol/B3: 4.09512
Sterimol/B4: 4.25621	Sterimol/L: 15.8725

Surface and Volume Properties
Accessible surface: 473.519	Positive charged surface: 213.847	Negative charged surface: 248.601	Volume: 238.125
Hydrophobic surface: 433.01	Hydrophilic surface: 40.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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.