MMsINC Database Search


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MMsINC code: MMs00067591

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4113 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -3.69946	SlogP: 1.8436	Reactive groups: 0

Topological Properties
Globularity: 0.183317	Sterimol/B1: 2.71279	Sterimol/B2: 3.11327	Sterimol/B3: 3.85767
Sterimol/B4: 7.25777	Sterimol/L: 12.057

Surface and Volume Properties
Accessible surface: 499.965	Positive charged surface: 291.928	Negative charged surface: 208.037	Volume: 267.25
Hydrophobic surface: 288.762	Hydrophilic surface: 211.203

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.