MMsINC Database Search


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MMsINC code: MMs01039269

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(CC(=O)Nc1cc(C)c(cc1)C)c1ncc(cc1)C(O)=O

InChI:

InChI=1/C16H16N2O3S/c1-10-3-5-13(7-11(10)2)18-14(19)9-22-15-6-4-12(8-17-15)16(20)21/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2801 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.37307	SlogP: 3.12744	Reactive groups: 0

Topological Properties
Globularity: 0.0127306	Sterimol/B1: 2.46696	Sterimol/B2: 3.00129	Sterimol/B3: 3.35593
Sterimol/B4: 4.82625	Sterimol/L: 19.0878

Surface and Volume Properties
Accessible surface: 576.804	Positive charged surface: 346.963	Negative charged surface: 229.841	Volume: 292
Hydrophobic surface: 389.864	Hydrophilic surface: 186.94

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

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

MMs01039270
CHEMDIV-ZINC06811574