MMsINC Database Search


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MMsINC code: MMs00606443

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C15H16N2O4S/c1-8-11(14(19)21-3)12(17-15(22)16-8)9-4-6-10(7-5-9)13(18)20-2/h4-7,12H,1-3H3,(H2,16,17,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9476 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -4.11593	SlogP: 1.5345	Reactive groups: 0

Topological Properties
Globularity: 0.136562	Sterimol/B1: 2.40127	Sterimol/B2: 5.38878	Sterimol/B3: 5.71534
Sterimol/B4: 6.48	Sterimol/L: 14.5126

Surface and Volume Properties
Accessible surface: 542.161	Positive charged surface: 351.174	Negative charged surface: 190.987	Volume: 287.625
Hydrophobic surface: 366.589	Hydrophilic surface: 175.572

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.