MMsINC Database Search


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MMsINC code: MMs00881303

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)N(CC)c1ccccc1)C

InChI:

InChI=1/C15H22N2O4S/c1-4-17(13-8-6-5-7-9-13)15(19)14(16-12(2)18)10-11-22(3,20)21/h5-9,14H,4,10-11H2,1-3H3,(H,16,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.332 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.30106	SlogP: 0.9789	Reactive groups: 0

Topological Properties
Globularity: 0.0779145	Sterimol/B1: 2.40078	Sterimol/B2: 3.27817	Sterimol/B3: 3.94549
Sterimol/B4: 8.88832	Sterimol/L: 15.8083

Surface and Volume Properties
Accessible surface: 555.743	Positive charged surface: 328.819	Negative charged surface: 226.924	Volume: 303.5
Hydrophobic surface: 425.413	Hydrophilic surface: 130.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.