MMsINC Database Search


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MMsINC code: MMs03158189

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C14H22N2O3S/c1-5-12(3)15-14(17)10-16(4)20(18,19)13-8-6-11(2)7-9-13/h6-9,12H,5,10H2,1-4H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0685 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.80112	SlogP: 1.53022	Reactive groups: 0

Topological Properties
Globularity: 0.200503	Sterimol/B1: 2.95518	Sterimol/B2: 3.68167	Sterimol/B3: 5.55016
Sterimol/B4: 7.75872	Sterimol/L: 12.2987

Surface and Volume Properties
Accessible surface: 529.605	Positive charged surface: 351.697	Negative charged surface: 177.908	Volume: 290.125
Hydrophobic surface: 405.94	Hydrophilic surface: 123.665

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.