MMsINC Database Search


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MMsINC code: MMs00813250

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H18N2O4S/c1-4-9-23-16(21)13-10(2)18-17(24)19-14(13)11-5-7-12(8-6-11)15(20)22-3/h4-8,14H,1,9H2,2-3H3,(H2,18,19,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0872 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.61216	SlogP: 2.0907	Reactive groups: 0

Topological Properties
Globularity: 0.143162	Sterimol/B1: 2.11751	Sterimol/B2: 5.61806	Sterimol/B3: 6.13849
Sterimol/B4: 7.73796	Sterimol/L: 14.4337

Surface and Volume Properties
Accessible surface: 586.87	Positive charged surface: 347.396	Negative charged surface: 239.474	Volume: 320.125
Hydrophobic surface: 351.7	Hydrophilic surface: 235.17

Pharmacophoric Properties
Hydrogen bond donors: 2	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.