MMsINC Database Search


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MMsINC code: MMs01323770

Type: Ionized
Formula: C₁₆H₁₃ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)N2Cc3c(CC2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C16H14ClNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0615 kcal/mol

Physical Properties
Molecular Weight: 350.802 g/mol	logS: -4.24079	SlogP: 1.47187	Reactive groups: 0

Topological Properties
Globularity: 0.45179	Sterimol/B1: 3.01774	Sterimol/B2: 6.01425	Sterimol/B3: 6.06662
Sterimol/B4: 6.61531	Sterimol/L: 10.9489

Surface and Volume Properties
Accessible surface: 496.913	Positive charged surface: 215.554	Negative charged surface: 281.359	Volume: 295.875
Hydrophobic surface: 363.639	Hydrophilic surface: 133.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01323769
ENAMINE-ZINC03239278