MMsINC Database Search


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MMsINC code: MMs01306961

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)N(CC)CC

InChI:

InChI=1/C13H20N2O3S/c1-5-15(6-2)13(16)11-8-7-9-12(10-11)19(17,18)14(3)4/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2405 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -1.993	SlogP: 1.4189	Reactive groups: 0

Topological Properties
Globularity: 0.103477	Sterimol/B1: 2.54332	Sterimol/B2: 4.19265	Sterimol/B3: 4.93458
Sterimol/B4: 5.92745	Sterimol/L: 13.8562

Surface and Volume Properties
Accessible surface: 490.229	Positive charged surface: 320.253	Negative charged surface: 169.977	Volume: 269.625
Hydrophobic surface: 365.41	Hydrophilic surface: 124.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.