MMsINC Database Search


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MMsINC code: MMs02628047

Type: Neutral
Formula: C₁₁H₁₁NOS₂

SMILES:

S1CCN=C1SC(=O)Cc1ccccc1

InChI:

InChI=1/C11H11NOS2/c13-10(15-11-12-6-7-14-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8633 kcal/mol

Physical Properties
Molecular Weight: 237.347 g/mol	logS: -4.47786	SlogP: 2.59167	Reactive groups: 0

Topological Properties
Globularity: 0.0938009	Sterimol/B1: 2.26956	Sterimol/B2: 3.61712	Sterimol/B3: 3.6193
Sterimol/B4: 5.66372	Sterimol/L: 13.5165

Surface and Volume Properties
Accessible surface: 454.216	Positive charged surface: 261.147	Negative charged surface: 193.07	Volume: 217.25
Hydrophobic surface: 330.572	Hydrophilic surface: 123.644

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.