MMsINC Database Search


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MMsINC code: MMs01501615

Type: Tautomer
Formula: C₁₇H₁₄N₂O₂S

SMILES:

s1c2c(nc1\C=C/C(=O)Nc1ccc(cc1O)C)cccc2

InChI:

InChI=1/C17H14N2O2S/c1-11-6-7-12(14(20)10-11)18-16(21)8-9-17-19-13-4-2-3-5-15(13)22-17/h2-10,20H,1H3,(H,18,21)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9872 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.48959	SlogP: 3.96222	Reactive groups: 0

Topological Properties
Globularity: 0.0814766	Sterimol/B1: 2.57463	Sterimol/B2: 3.0116	Sterimol/B3: 4.28653
Sterimol/B4: 8.02139	Sterimol/L: 14.9708

Surface and Volume Properties
Accessible surface: 547.916	Positive charged surface: 305.876	Negative charged surface: 242.04	Volume: 289.25
Hydrophobic surface: 450.027	Hydrophilic surface: 97.889

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

search links for this molecule:

Parent related molecule:

MMs01501614
ENAMINE-ZINC03547613