MMsINC Database Search


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MMsINC code: MMs01375277

Type: Tautomer
Formula: C₁₈H₁₅N₃O₂S

SMILES:

Sc1nc(cn1\N=C/c1ccc(cc1)C(OC)=O)-c1ccccc1

InChI:

InChI=1/C18H15N3O2S/c1-23-17(22)15-9-7-13(8-10-15)11-19-21-12-16(20-18(21)24)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,24)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.553 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -6.28688	SlogP: 3.5076	Reactive groups: 0

Topological Properties
Globularity: 0.228024	Sterimol/B1: 2.0497	Sterimol/B2: 3.91507	Sterimol/B3: 5.29718
Sterimol/B4: 9.86051	Sterimol/L: 12.5303

Surface and Volume Properties
Accessible surface: 582.161	Positive charged surface: 337.343	Negative charged surface: 244.818	Volume: 312.625
Hydrophobic surface: 423.563	Hydrophilic surface: 158.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01375276
ENAMINE-ZINC03328798