MMsINC Database Search


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MMsINC code: MMs02609082

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S(=O)(=O)(C)c1cc2NC(=O)C(N(c2cc1)C(=O)C)C(CC)C

InChI:

InChI=1/C15H20N2O4S/c1-5-9(2)14-15(19)16-12-8-11(22(4,20)21)6-7-13(12)17(14)10(3)18/h6-9,14H,5H2,1-4H3,(H,16,19)/t9-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.376 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -3.22593	SlogP: 1.8098	Reactive groups: 0

Topological Properties
Globularity: 0.172766	Sterimol/B1: 2.27419	Sterimol/B2: 2.87179	Sterimol/B3: 5.50564
Sterimol/B4: 8.08232	Sterimol/L: 12.9379

Surface and Volume Properties
Accessible surface: 522.109	Positive charged surface: 290.248	Negative charged surface: 231.86	Volume: 293.25
Hydrophobic surface: 329.633	Hydrophilic surface: 192.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.