MMsINC Database Search


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MMsINC code: MMs00976338

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4544 kcal/mol

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

Topological Properties
Globularity: 0.0557043	Sterimol/B1: 2.58464	Sterimol/B2: 2.92559	Sterimol/B3: 5.46009
Sterimol/B4: 5.74778	Sterimol/L: 19.2114

Surface and Volume Properties
Accessible surface: 622.49	Positive charged surface: 398.612	Negative charged surface: 223.878	Volume: 330
Hydrophobic surface: 452.708	Hydrophilic surface: 169.782

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.