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MMsINC code: MMs03286636

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1ccccc1

InChI:

InChI=1/C15H16N2O4S/c1-15(2)10(14(20)21)17-12(19)9(13(17)22-15)16-11(18)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3,(H,16,18)(H,20,21)/t9-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.973 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.41814	SlogP: 0.9319	Reactive groups: 0

Topological Properties
Globularity: 0.0907238	Sterimol/B1: 2.53341	Sterimol/B2: 3.95906	Sterimol/B3: 4.97352
Sterimol/B4: 5.30228	Sterimol/L: 14.4822

Surface and Volume Properties
Accessible surface: 521.672	Positive charged surface: 240.745	Negative charged surface: 246.579	Volume: 281.25
Hydrophobic surface: 299.106	Hydrophilic surface: 222.566

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

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

MMs03286637
PUBCHEM-ZINC05496969