MMsINC Database Search


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MMsINC code: MMs03684278

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCC(C)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H22N2O4S/c1-10(2)9-15-14(17)11(3)16-21(18,19)13-7-5-12(20-4)6-8-13/h5-8,10-11,16H,9H2,1-4H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8795 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -2.50377	SlogP: 1.1342	Reactive groups: 0

Topological Properties
Globularity: 0.0526139	Sterimol/B1: 3.6232	Sterimol/B2: 3.6965	Sterimol/B3: 4.25266
Sterimol/B4: 6.1918	Sterimol/L: 16.5095

Surface and Volume Properties
Accessible surface: 558.661	Positive charged surface: 361.799	Negative charged surface: 196.862	Volume: 294.375
Hydrophobic surface: 374.503	Hydrophilic surface: 184.158

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.