MMsINC Database Search


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MMsINC code: MMs03850947

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S=C1NC(C(C(OC(C)C)=O)C(N1)=C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H20N2O4S/c1-8(2)22-15(20)13-9(3)17-16(23)18-14(13)10-5-6-11(19)12(7-10)21-4/h5-8,13-14,19H,3H2,1-2,4H3,(H2,17,18,23)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1967 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.80699	SlogP: 2.0966	Reactive groups: 1

Topological Properties
Globularity: 0.11988	Sterimol/B1: 3.10462	Sterimol/B2: 4.03885	Sterimol/B3: 5.14825
Sterimol/B4: 8.14324	Sterimol/L: 15.2736

Surface and Volume Properties
Accessible surface: 591.995	Positive charged surface: 376.13	Negative charged surface: 215.865	Volume: 310.625
Hydrophobic surface: 336.127	Hydrophilic surface: 255.868

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.