MMsINC Database Search


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MMsINC code: MMs02041400

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

s1c2c(nc1NC(=O)c1ccc(cc1)C)cc1OCCOc1c2

InChI:

InChI=1/C17H14N2O3S/c1-10-2-4-11(5-3-10)16(20)19-17-18-12-8-13-14(9-15(12)23-17)22-7-6-21-13/h2-5,8-9H,6-7H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5336 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.36524	SlogP: 3.62822	Reactive groups: 0

Topological Properties
Globularity: 0.00574205	Sterimol/B1: 2.9018	Sterimol/B2: 2.92118	Sterimol/B3: 3.42144
Sterimol/B4: 4.46977	Sterimol/L: 19.3798

Surface and Volume Properties
Accessible surface: 561.829	Positive charged surface: 341.147	Negative charged surface: 220.682	Volume: 292
Hydrophobic surface: 462.288	Hydrophilic surface: 99.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.