MMsINC Database Search


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MMsINC code: MMs02702624

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S

SMILES:

S=C(Nc1cc2C=CC(Oc2cc1)=O)NC(=O)c1ccccc1C

InChI:

InChI=1/C18H14N2O3S/c1-11-4-2-3-5-14(11)17(22)20-18(24)19-13-7-8-15-12(10-13)6-9-16(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)=151.187 kcal/mol

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

Topological Properties
Globularity: 0.0166849	Sterimol/B1: 2.2001	Sterimol/B2: 2.55953	Sterimol/B3: 3.35221
Sterimol/B4: 6.88412	Sterimol/L: 18.7127

Surface and Volume Properties
Accessible surface: 561.547	Positive charged surface: 296.496	Negative charged surface: 265.051	Volume: 302
Hydrophobic surface: 398.19	Hydrophilic surface: 163.357

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.