MMsINC Database Search


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MMsINC code: MMs00266104

Type: Ionized
Formula: C₁₀H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C10H11NO4S/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15/h3-6H,1-2,7H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0451 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -1.8351	SlogP: 0.7175	Reactive groups: 0

Topological Properties
Globularity: 0.0363135	Sterimol/B1: 2.88955	Sterimol/B2: 2.9043	Sterimol/B3: 3.24405
Sterimol/B4: 4.87755	Sterimol/L: 12.6485

Surface and Volume Properties
Accessible surface: 409.316	Positive charged surface: 197.807	Negative charged surface: 211.509	Volume: 200.125
Hydrophobic surface: 256.497	Hydrophilic surface: 152.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00266103
ASINEX-ZINC02237713