MMsINC Database Search


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MMsINC code: MMs03538234

Type: Ionized
Formula: C₈H₁₀ClN₂O₃S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(O)CN

InChI:

InChI=1/C8H10ClN2O3S/c9-6-2-1-5(7(12)4-10)3-8(6)15(11,13)14/h1-3,7,12H,4,10H2,(H-,11,13,14)/q-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7314 kcal/mol

Physical Properties
Molecular Weight: 249.698 g/mol	logS: -1.83255	SlogP: 0.3992	Reactive groups: 0

Topological Properties
Globularity: 0.116487	Sterimol/B1: 2.7083	Sterimol/B2: 3.26682	Sterimol/B3: 3.55975
Sterimol/B4: 6.47805	Sterimol/L: 12.037

Surface and Volume Properties
Accessible surface: 410.706	Positive charged surface: 185.876	Negative charged surface: 224.83	Volume: 199.125
Hydrophobic surface: 204.809	Hydrophilic surface: 205.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs03538233
PUBCHEM-ZINC06092129