MMsINC Database Search


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MMsINC code: MMs01557435

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C14H18N2O4S/c1-9(2)10(3)15-13(17)8-16-14(18)11-6-4-5-7-12(11)21(16,19)20/h4-7,9-10H,8H2,1-3H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4725 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -3.057	SlogP: 0.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0735766	Sterimol/B1: 2.7446	Sterimol/B2: 2.93116	Sterimol/B3: 4.65905
Sterimol/B4: 5.4993	Sterimol/L: 16.3536

Surface and Volume Properties
Accessible surface: 528.755	Positive charged surface: 295.522	Negative charged surface: 233.232	Volume: 278.375
Hydrophobic surface: 340.718	Hydrophilic surface: 188.037

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.