MMsINC Database Search


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MMsINC code: MMs01998483

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S1CC(=O)N(CC(=O)Nc2cc(OC)ccc2)C(=O)C1C

InChI:

InChI=1/C14H16N2O4S/c1-9-14(19)16(13(18)8-21-9)7-12(17)15-10-4-3-5-11(6-10)20-2/h3-6,9H,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9292 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.55917	SlogP: 1.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0794553	Sterimol/B1: 2.28271	Sterimol/B2: 2.95641	Sterimol/B3: 4.49103
Sterimol/B4: 6.47518	Sterimol/L: 16.5369

Surface and Volume Properties
Accessible surface: 535.749	Positive charged surface: 348.151	Negative charged surface: 187.599	Volume: 274
Hydrophobic surface: 368.407	Hydrophilic surface: 167.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.