MMsINC Database Search


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MMsINC code: MMs02698568

Type: Neutral
Formula: C₁₈H₁₃NO₃S

SMILES:

S(C)c1ncccc1C(Oc1ccc2c(cccc2)c1C=O)=O

InChI:

InChI=1/C18H13NO3S/c1-23-17-14(7-4-10-19-17)18(21)22-16-9-8-12-5-2-3-6-13(12)15(16)11-20/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.965 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -5.45745	SlogP: 3.9884	Reactive groups: 1

Topological Properties
Globularity: 0.109644	Sterimol/B1: 2.53693	Sterimol/B2: 3.67237	Sterimol/B3: 4.967
Sterimol/B4: 7.45174	Sterimol/L: 16.1563

Surface and Volume Properties
Accessible surface: 552.371	Positive charged surface: 315.515	Negative charged surface: 226.233	Volume: 295.125
Hydrophobic surface: 450.471	Hydrophilic surface: 101.9

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.