MMsINC Database Search


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MMsINC code: MMs03755501

Type: Neutral
Formula: C₁₀H₉NOS₂

SMILES:

s1cccc1S(=O)Nc1ccccc1

InChI:

InChI=1/C10H9NOS2/c12-14(10-7-4-8-13-10)11-9-5-2-1-3-6-9/h1-8,11H/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.709 kcal/mol

Physical Properties
Molecular Weight: 223.32 g/mol	logS: -3.16121	SlogP: 2.8828	Reactive groups: 0

Topological Properties
Globularity: 0.0308162	Sterimol/B1: 2.98071	Sterimol/B2: 3.04914	Sterimol/B3: 3.61975
Sterimol/B4: 3.94932	Sterimol/L: 13.9993

Surface and Volume Properties
Accessible surface: 418.03	Positive charged surface: 201.682	Negative charged surface: 216.347	Volume: 198.875
Hydrophobic surface: 361.826	Hydrophilic surface: 56.204

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.