MMsINC Database Search


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MMsINC code: MMs02702623

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S

SMILES:

S=C(Nc1cc2C=CC(Oc2cc1)=O)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C18H14N2O3S/c1-11-3-2-4-13(9-11)17(22)20-18(24)19-14-6-7-15-12(10-14)5-8-16(21)23-15/h2-10H,1H3,(H2,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.085 kcal/mol

Physical Properties
Molecular Weight: 338.387 g/mol	logS: -6.6784	SlogP: 3.05402	Reactive groups: 0

Topological Properties
Globularity: 0.0172131	Sterimol/B1: 2.72668	Sterimol/B2: 2.76046	Sterimol/B3: 3.30665
Sterimol/B4: 6.14149	Sterimol/L: 19.0817

Surface and Volume Properties
Accessible surface: 567.341	Positive charged surface: 295.895	Negative charged surface: 271.446	Volume: 304.5
Hydrophobic surface: 394.376	Hydrophilic surface: 172.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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.