MMsINC Database Search


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MMsINC code: MMs02248186

Type: Neutral
Formula: C₁₃H₁₉NO₄S₂

SMILES:

S(CCC(NS(=O)(=O)Cc1ccccc1)C(O)=O)CC

InChI:

InChI=1/C13H19NO4S2/c1-2-19-9-8-12(13(15)16)14-20(17,18)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5566 kcal/mol

Physical Properties
Molecular Weight: 317.43 g/mol	logS: -2.6836	SlogP: 1.9688	Reactive groups: 0

Topological Properties
Globularity: 0.0881691	Sterimol/B1: 2.56779	Sterimol/B2: 3.25618	Sterimol/B3: 4.53912
Sterimol/B4: 9.43666	Sterimol/L: 15.3289

Surface and Volume Properties
Accessible surface: 555.872	Positive charged surface: 322.413	Negative charged surface: 233.458	Volume: 286.75
Hydrophobic surface: 347.828	Hydrophilic surface: 208.044

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02248187
NCID-ZINC01593783