MMsINC Database Search


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MMsINC code: MMs01522331

Type: Neutral
Formula: C₁₅H₁₇NOS₂

SMILES:

s1cccc1CNC(=O)CSc1cc(ccc1C)C

InChI:

InChI=1/C15H17NOS2/c1-11-5-6-12(2)14(8-11)19-10-15(17)16-9-13-4-3-7-18-13/h3-8H,9-10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3951 kcal/mol

Physical Properties
Molecular Weight: 291.439 g/mol	logS: -4.78781	SlogP: 4.03984	Reactive groups: 0

Topological Properties
Globularity: 0.0262957	Sterimol/B1: 1.969	Sterimol/B2: 3.36684	Sterimol/B3: 3.84358
Sterimol/B4: 7.70292	Sterimol/L: 16.6923

Surface and Volume Properties
Accessible surface: 558.172	Positive charged surface: 302.64	Negative charged surface: 255.531	Volume: 281.625
Hydrophobic surface: 479.647	Hydrophilic surface: 78.525

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.