MMsINC Database Search


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MMsINC code: MMs00550775

Type: Ionized
Formula: C₁₅H₁₄NO₃S-

SMILES:

S(=O)([O-])c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H15NO3S/c17-15(13-8-4-5-9-14(13)20(18)19)16-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.651 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.63145	SlogP: 1.89707	Reactive groups: 0

Topological Properties
Globularity: 0.045618	Sterimol/B1: 3.22644	Sterimol/B2: 3.25859	Sterimol/B3: 4.04525
Sterimol/B4: 4.90953	Sterimol/L: 16.4025

Surface and Volume Properties
Accessible surface: 514.101	Positive charged surface: 274.155	Negative charged surface: 239.946	Volume: 266.5
Hydrophobic surface: 426.682	Hydrophilic surface: 87.419

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

search links for this molecule:

Parent related molecule:

MMs00550774
CHEMBLOCK-ZINC04412509