MMsINC Database Search


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MMsINC code: MMs00976339

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)NC(CC)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C17H24N2O4S/c1-4-12(2)18-17(21)8-10-24(22,23)15-5-6-16-14(11-15)7-9-19(16)13(3)20/h5-6,11-12H,4,7-10H2,1-3H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4372 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.72358	SlogP: 1.67407	Reactive groups: 0

Topological Properties
Globularity: 0.0557077	Sterimol/B1: 2.38814	Sterimol/B2: 3.54205	Sterimol/B3: 5.33191
Sterimol/B4: 5.84007	Sterimol/L: 19.2903

Surface and Volume Properties
Accessible surface: 627.802	Positive charged surface: 400.276	Negative charged surface: 227.527	Volume: 331
Hydrophobic surface: 459.061	Hydrophilic surface: 168.741

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.