MMsINC Database Search


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MMsINC code: MMs01465500

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C13H20N2O3S/c1-5-10(2)14-13(16)11-6-8-12(9-7-11)19(17,18)15(3)4/h6-10H,5H2,1-4H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6251 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.30076	SlogP: 1.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0867312	Sterimol/B1: 2.49212	Sterimol/B2: 2.8558	Sterimol/B3: 5.014
Sterimol/B4: 5.34692	Sterimol/L: 15.2063

Surface and Volume Properties
Accessible surface: 526.151	Positive charged surface: 350.262	Negative charged surface: 175.889	Volume: 272.125
Hydrophobic surface: 394.859	Hydrophilic surface: 131.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.