MMsINC Database Search


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MMsINC code: MMs00130490

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC1CC1)c1ccc(cc1)C

InChI:

InChI=1/C17H24N2O3S/c1-13-2-6-16(7-3-13)23(21,22)19-10-8-15(9-11-19)17(20)18-12-14-4-5-14/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9445 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -2.8825	SlogP: 1.92192	Reactive groups: 0

Topological Properties
Globularity: 0.114209	Sterimol/B1: 2.13732	Sterimol/B2: 3.50141	Sterimol/B3: 4.39818
Sterimol/B4: 8.86683	Sterimol/L: 16.0857

Surface and Volume Properties
Accessible surface: 598.654	Positive charged surface: 384.677	Negative charged surface: 213.978	Volume: 322.875
Hydrophobic surface: 455.664	Hydrophilic surface: 142.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.