MMsINC Database Search


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MMsINC code: MMs01307405

Type: Tautomer
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S(CC(OC)=O)c1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C12H14N2O3S/c1-14-10-5-4-8(16-2)6-9(10)13-12(14)18-7-11(15)17-3/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6758 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -3.78028	SlogP: 2.2062	Reactive groups: 1

Topological Properties
Globularity: 0.0113378	Sterimol/B1: 1.969	Sterimol/B2: 2.38158	Sterimol/B3: 2.51214
Sterimol/B4: 7.14724	Sterimol/L: 16.7356

Surface and Volume Properties
Accessible surface: 497.065	Positive charged surface: 367.275	Negative charged surface: 129.791	Volume: 244.75
Hydrophobic surface: 390.145	Hydrophilic surface: 106.92

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

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Parent related molecule:

MMs01307404
ENAMINE-ZINC03210464