MMsINC Database Search


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MMsINC code: MMs02312703

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4085 kcal/mol

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

Topological Properties
Globularity: 0.0889044	Sterimol/B1: 2.05243	Sterimol/B2: 3.83715	Sterimol/B3: 3.91511
Sterimol/B4: 7.7698	Sterimol/L: 16.1994

Surface and Volume Properties
Accessible surface: 525.351	Positive charged surface: 287.814	Negative charged surface: 237.537	Volume: 265.625
Hydrophobic surface: 342.88	Hydrophilic surface: 182.471

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

MMs02312704
NCID-ZINC01677748