MMsINC Database Search


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MMsINC code: MMs02683251

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1)C)c1ccccc1O

InChI:

InChI=1/C13H14N2O3S/c1-7-10(12(17)18-2)11(15-13(19)14-7)8-5-3-4-6-9(8)16/h3-6,11,16H,1-2H3,(H2,14,15,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3496 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.37225	SlogP: 1.4535	Reactive groups: 0

Topological Properties
Globularity: 0.235938	Sterimol/B1: 2.85405	Sterimol/B2: 4.49912	Sterimol/B3: 4.544
Sterimol/B4: 6.95406	Sterimol/L: 11.445

Surface and Volume Properties
Accessible surface: 468.597	Positive charged surface: 284.572	Negative charged surface: 184.025	Volume: 248.5
Hydrophobic surface: 309.384	Hydrophilic surface: 159.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.