MMsINC Database Search


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MMsINC code: MMs03033852

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S(C(=O)C)CC(NC(=O)C)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C13H16N2O4S/c1-8(16)14-12(7-20-9(2)17)13(19)15-10-3-5-11(18)6-4-10/h3-6,12,18H,7H2,1-2H3,(H,14,16)(H,15,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3217 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.7915	SlogP: 1.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0511179	Sterimol/B1: 2.20098	Sterimol/B2: 2.59346	Sterimol/B3: 3.99205
Sterimol/B4: 8.17566	Sterimol/L: 16.1238

Surface and Volume Properties
Accessible surface: 539.769	Positive charged surface: 323.257	Negative charged surface: 216.513	Volume: 266.75
Hydrophobic surface: 355.561	Hydrophilic surface: 184.208

Pharmacophoric Properties
Hydrogen bond donors: 3	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.