MMsINC Database Search


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MMsINC code: MMs01507487

Type: Neutral
Formula: C₁₃H₁₃NOS₂

SMILES:

s1cccc1CNC(=O)c1ccccc1SC

InChI:

InChI=1/C13H13NOS2/c1-16-12-7-3-2-6-11(12)13(15)14-9-10-5-4-8-17-10/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1575 kcal/mol

Physical Properties
Molecular Weight: 263.385 g/mol	logS: -4.12698	SlogP: 3.6664	Reactive groups: 0

Topological Properties
Globularity: 0.0346312	Sterimol/B1: 2.50364	Sterimol/B2: 3.3165	Sterimol/B3: 3.89113
Sterimol/B4: 6.89336	Sterimol/L: 14.8924

Surface and Volume Properties
Accessible surface: 486.09	Positive charged surface: 243.305	Negative charged surface: 242.785	Volume: 246.25
Hydrophobic surface: 418.716	Hydrophilic surface: 67.374

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.