MMsINC Database Search


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MMsINC code: MMs02259141

Type: Ionized
Formula: C₁₅H₁₂NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc2Cc3cc(NC(=O)C)ccc3-c2cc1

InChI:

InChI=1/C15H13NO4S/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(21(18,19)20)3-5-15(11)14/h2-5,7-8H,6H2,1H3,(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)=62.3302 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -4.61318	SlogP: 2.12027	Reactive groups: 0

Topological Properties
Globularity: 0.0115743	Sterimol/B1: 2.67392	Sterimol/B2: 3.22253	Sterimol/B3: 3.49896
Sterimol/B4: 4.46464	Sterimol/L: 17.1445

Surface and Volume Properties
Accessible surface: 505.214	Positive charged surface: 233.386	Negative charged surface: 261.97	Volume: 259.5
Hydrophobic surface: 337.361	Hydrophilic surface: 167.853

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:

MMs02259140
NCID-ZINC01607337