MMsINC Database Search


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MMsINC code: MMs02326627

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S(O\N=C\1/C=C(Oc2c/1cccc2)c1ccccc1)(=O)(=O)C

InChI:

InChI=1/C16H13NO4S/c1-22(18,19)21-17-14-11-16(12-7-3-2-4-8-12)20-15-10-6-5-9-13(14)15/h2-11H,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.245 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.99913	SlogP: 2.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0303859	Sterimol/B1: 2.21658	Sterimol/B2: 3.17869	Sterimol/B3: 4.34874
Sterimol/B4: 9.56261	Sterimol/L: 14.3436

Surface and Volume Properties
Accessible surface: 534.091	Positive charged surface: 262.95	Negative charged surface: 271.141	Volume: 278.75
Hydrophobic surface: 445.254	Hydrophilic surface: 88.837

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

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Ions/Tautomers related molecules: no related molecules available.