MMsINC Database Search


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MMsINC code: MMs02067928

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)NC(C)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H18N2O4S/c1-14(2,3)15-12(17)8-9-16-13(18)10-6-4-5-7-11(10)21(16,19)20/h4-7H,8-9H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7694 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.86259	SlogP: 1.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0553812	Sterimol/B1: 2.50701	Sterimol/B2: 2.93909	Sterimol/B3: 4.5646
Sterimol/B4: 5.34577	Sterimol/L: 16.7298

Surface and Volume Properties
Accessible surface: 528.332	Positive charged surface: 299.365	Negative charged surface: 228.967	Volume: 277.5
Hydrophobic surface: 346.735	Hydrophilic surface: 181.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.