MMsINC Database Search


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MMsINC code: MMs02935671

Type: Neutral
Formula: C₁₆H₁₉NO₃S₂

SMILES:

S(CCNS(=O)(=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C16H19NO3S2/c1-2-20-14-8-10-16(11-9-14)22(18,19)17-12-13-21-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1222 kcal/mol

Physical Properties
Molecular Weight: 337.464 g/mol	logS: -4.41619	SlogP: 3.1559	Reactive groups: 0

Topological Properties
Globularity: 0.0445098	Sterimol/B1: 2.29832	Sterimol/B2: 3.15005	Sterimol/B3: 4.55057
Sterimol/B4: 8.36526	Sterimol/L: 18.9786

Surface and Volume Properties
Accessible surface: 598.117	Positive charged surface: 332.492	Negative charged surface: 265.625	Volume: 311.25
Hydrophobic surface: 451.588	Hydrophilic surface: 146.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.