MMsINC Database Search


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MMsINC code: MMs03942608

Type: Ionized
Formula: C₁₅H₁₆NO₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2NC(=O)CCCC)ccc1

InChI:

InChI=1/C15H17NO4S/c1-2-3-10-14(17)16-12-8-4-6-11-7-5-9-13(15(11)12)21(18,19)20/h4-9H,2-3,10H2,1H3,(H,16,17)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7679 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -4.82601	SlogP: 2.8726	Reactive groups: 0

Topological Properties
Globularity: 0.0198666	Sterimol/B1: 2.74637	Sterimol/B2: 3.54512	Sterimol/B3: 5.48687
Sterimol/B4: 5.66898	Sterimol/L: 16.001

Surface and Volume Properties
Accessible surface: 519.339	Positive charged surface: 270.296	Negative charged surface: 238.63	Volume: 273.625
Hydrophobic surface: 378.214	Hydrophilic surface: 141.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03942607
SPECS-ZINC04666333