MMsINC Database Search


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MMsINC code: MMs00876031

Type: Neutral
Formula: C₁₇H₁₀N₂O₃S

SMILES:

s1c-2c(cc1C(=O)Nc1cccnc1)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C17H10N2O3S/c20-16(19-10-4-3-7-18-9-10)14-8-12-15(23-14)11-5-1-2-6-13(11)22-17(12)21/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5454 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -5.17888	SlogP: 3.595	Reactive groups: 0

Topological Properties
Globularity: 0.00923255	Sterimol/B1: 2.27607	Sterimol/B2: 2.49185	Sterimol/B3: 3.05723
Sterimol/B4: 7.28913	Sterimol/L: 17.8565

Surface and Volume Properties
Accessible surface: 525.881	Positive charged surface: 274.74	Negative charged surface: 251.142	Volume: 280.5
Hydrophobic surface: 406.668	Hydrophilic surface: 119.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.