MMsINC Database Search


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MMsINC code: MMs01641023

Type: Neutral
Formula: C₁₄H₁₅NOS₂

SMILES:

s1cccc1CNC(=O)c1ccc(cc1)CSC

InChI:

InChI=1/C14H15NOS2/c1-17-10-11-4-6-12(7-5-11)14(16)15-9-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2685 kcal/mol

Physical Properties
Molecular Weight: 277.412 g/mol	logS: -4.07102	SlogP: 4.0739	Reactive groups: 0

Topological Properties
Globularity: 0.0346304	Sterimol/B1: 2.47776	Sterimol/B2: 2.80191	Sterimol/B3: 4.40082
Sterimol/B4: 5.92766	Sterimol/L: 16.8955

Surface and Volume Properties
Accessible surface: 532.835	Positive charged surface: 274.885	Negative charged surface: 257.95	Volume: 266.75
Hydrophobic surface: 442.951	Hydrophilic surface: 89.884

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.