MMsINC Database Search


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MMsINC code: MMs01285056

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H18N2O4S/c1-4-7-22-15(20)13-9(2)17-16(23)18-14(13)10-5-6-11(19)12(8-10)21-3/h4-6,8,13-14,19H,1-2,7H2,3H3,(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)=64.6965 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.6488	SlogP: 1.8742	Reactive groups: 1

Topological Properties
Globularity: 0.112308	Sterimol/B1: 2.22824	Sterimol/B2: 4.20717	Sterimol/B3: 4.817
Sterimol/B4: 8.83012	Sterimol/L: 16.2733

Surface and Volume Properties
Accessible surface: 593.137	Positive charged surface: 362.198	Negative charged surface: 230.939	Volume: 306.875
Hydrophobic surface: 311.677	Hydrophilic surface: 281.46

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.