MMsINC Database Search


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MMsINC code: MMs02984960

Type: Neutral
Formula: C₉H₇NOS₂

SMILES:

s1c2c(nc1SC(=O)C)cccc2

InChI:

InChI=1/C9H7NOS2/c1-6(11)12-9-10-7-4-2-3-5-8(7)13-9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8784 kcal/mol

Physical Properties
Molecular Weight: 209.293 g/mol	logS: -4.0878	SlogP: 2.9349	Reactive groups: 0

Topological Properties
Globularity: 0.00675382	Sterimol/B1: 2.37484	Sterimol/B2: 2.37527	Sterimol/B3: 3.91078
Sterimol/B4: 3.9636	Sterimol/L: 13.1403

Surface and Volume Properties
Accessible surface: 382.454	Positive charged surface: 182.58	Negative charged surface: 199.873	Volume: 181
Hydrophobic surface: 323.696	Hydrophilic surface: 58.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.