MMsINC Database Search


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MMsINC code: MMs02131973

Type: Ionized
Formula: C₁₅H₁₆NO₄S₂-

SMILES:

s1cccc1CCN(S(=O)(=O)c1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C15H17NO4S2/c1-12-4-6-14(7-5-12)22(19,20)16(11-15(17)18)9-8-13-3-2-10-21-13/h2-7,10H,8-9,11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.316 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -3.66469	SlogP: 1.03979	Reactive groups: 0

Topological Properties
Globularity: 0.110261	Sterimol/B1: 2.4251	Sterimol/B2: 3.37291	Sterimol/B3: 4.99209
Sterimol/B4: 7.38139	Sterimol/L: 14.719

Surface and Volume Properties
Accessible surface: 536.002	Positive charged surface: 264.745	Negative charged surface: 271.258	Volume: 300.5
Hydrophobic surface: 418.774	Hydrophilic surface: 117.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02131972
MAYBRIDGE-ZINC00102464