MMsINC Database Search


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MMsINC code: MMs02131594

Type: Neutral
Formula: C₇H₇NOS₂

SMILES:

S1CC(=O)NC1c1sccc1

InChI:

InChI=1/C7H7NOS2/c9-6-4-11-7(8-6)5-2-1-3-10-5/h1-3,7H,4H2,(H,8,9)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6513 kcal/mol

Physical Properties
Molecular Weight: 185.271 g/mol	logS: -2.35913	SlogP: 1.7052	Reactive groups: 0

Topological Properties
Globularity: 0.0887765	Sterimol/B1: 2.89573	Sterimol/B2: 3.15108	Sterimol/B3: 3.23605
Sterimol/B4: 3.94505	Sterimol/L: 10.7223

Surface and Volume Properties
Accessible surface: 349.295	Positive charged surface: 168.127	Negative charged surface: 181.167	Volume: 156.875
Hydrophobic surface: 235.439	Hydrophilic surface: 113.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.