MMsINC Database Search


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MMsINC code: MMs03179197

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NC1CC1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-9-8-12(6-7-13(9)20-3)21(18,19)16-10(2)14(17)15-11-4-5-11/h6-8,10-11,16H,4-5H2,1-3H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2041 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.48587	SlogP: 0.94902	Reactive groups: 0

Topological Properties
Globularity: 0.177851	Sterimol/B1: 2.38339	Sterimol/B2: 4.75768	Sterimol/B3: 5.88129
Sterimol/B4: 5.92169	Sterimol/L: 14.0131

Surface and Volume Properties
Accessible surface: 566.872	Positive charged surface: 362.56	Negative charged surface: 204.311	Volume: 287.625
Hydrophobic surface: 386.785	Hydrophilic surface: 180.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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.