MMsINC Database Search


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MMsINC code: MMs02312500

Type: Neutral
Formula: C₁₂H₁₇NO₄S₂

SMILES:

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

InChI:

InChI=1/C12H17NO4S2/c1-18-8-7-11(12(14)15)13-19(16,17)9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2218 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -2.35639	SlogP: 1.5787	Reactive groups: 0

Topological Properties
Globularity: 0.105189	Sterimol/B1: 2.18068	Sterimol/B2: 3.01089	Sterimol/B3: 4.73259
Sterimol/B4: 9.25597	Sterimol/L: 14.2652

Surface and Volume Properties
Accessible surface: 524.052	Positive charged surface: 279.35	Negative charged surface: 244.703	Volume: 268.125
Hydrophobic surface: 332.773	Hydrophilic surface: 191.279

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02312501
NCID-ZINC01677518