MMsINC Database Search


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MMsINC code: MMs02785074

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S1\C(=C/c2cc(Oc3ccccc3)ccc2)\C(=O)NC1=O

InChI:

InChI=1/C16H11NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-10H,(H,17,18,19)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9009 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.87337	SlogP: 3.8028	Reactive groups: 0

Topological Properties
Globularity: 0.0880068	Sterimol/B1: 3.11843	Sterimol/B2: 4.37598	Sterimol/B3: 4.75116
Sterimol/B4: 7.24879	Sterimol/L: 14.0672

Surface and Volume Properties
Accessible surface: 503.38	Positive charged surface: 249.778	Negative charged surface: 253.602	Volume: 262
Hydrophobic surface: 342.279	Hydrophilic surface: 161.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.