MMsINC Database Search


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MMsINC code: MMs02685094

Type: Ionized
Formula: C₁₂H₁₆NO₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C12H16NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H-,13,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9305 kcal/mol

Physical Properties
Molecular Weight: 238.331 g/mol	logS: -4.58386	SlogP: 2.7059	Reactive groups: 0

Topological Properties
Globularity: 0.115138	Sterimol/B1: 2.2956	Sterimol/B2: 2.71452	Sterimol/B3: 4.1491
Sterimol/B4: 4.45942	Sterimol/L: 14.0256

Surface and Volume Properties
Accessible surface: 444.251	Positive charged surface: 257.168	Negative charged surface: 187.082	Volume: 224.125
Hydrophobic surface: 339.485	Hydrophilic surface: 104.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02685093
PUBCHEM-ZINC00446174