MMsINC Database Search


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MMsINC code: MMs02170376

Type: Neutral
Formula: C₁₁H₁₅NO₂S₃

SMILES:

S1CCCS(=NS(=O)(=O)c2ccc(cc2)C)C1

InChI:

InChI=1/C11H15NO2S3/c1-10-3-5-11(6-4-10)17(13,14)12-16-8-2-7-15-9-16/h3-6H,2,7-9H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8954 kcal/mol

Physical Properties
Molecular Weight: 289.444 g/mol	logS: -4.02522	SlogP: 2.68512	Reactive groups: 0

Topological Properties
Globularity: 0.0833316	Sterimol/B1: 2.47646	Sterimol/B2: 3.50727	Sterimol/B3: 3.93021
Sterimol/B4: 5.52348	Sterimol/L: 15.5097

Surface and Volume Properties
Accessible surface: 488.68	Positive charged surface: 275.385	Negative charged surface: 213.295	Volume: 247
Hydrophobic surface: 371.682	Hydrophilic surface: 116.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.