MMsINC Database Search


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MMsINC code: MMs00897862

Type: Neutral
Formula: C₁₅H₁₇NOS₂

SMILES:

s1cccc1CNC(=O)CSCc1ccc(cc1)C

InChI:

InChI=1/C15H17NOS2/c1-12-4-6-13(7-5-12)10-18-11-15(17)16-9-14-3-2-8-19-14/h2-8H,9-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1816 kcal/mol

Physical Properties
Molecular Weight: 291.439 g/mol	logS: -4.57138	SlogP: 4.13892	Reactive groups: 0

Topological Properties
Globularity: 0.0317604	Sterimol/B1: 2.75882	Sterimol/B2: 3.55162	Sterimol/B3: 3.93537
Sterimol/B4: 4.00449	Sterimol/L: 19.7618

Surface and Volume Properties
Accessible surface: 571.225	Positive charged surface: 317.874	Negative charged surface: 253.352	Volume: 281.875
Hydrophobic surface: 485.411	Hydrophilic surface: 85.814

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.