MMsINC Database Search


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MMsINC code: MMs00345906

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C17H26N2O3S/c1-14(10-11-15-7-4-3-5-8-15)18-17(20)16-9-6-12-19(13-16)23(2,21)22/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,18,20)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7999 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.31436	SlogP: 1.79547	Reactive groups: 0

Topological Properties
Globularity: 0.0968906	Sterimol/B1: 2.06829	Sterimol/B2: 4.38482	Sterimol/B3: 4.42248
Sterimol/B4: 8.38253	Sterimol/L: 17.3853

Surface and Volume Properties
Accessible surface: 607.981	Positive charged surface: 379.893	Negative charged surface: 228.087	Volume: 330
Hydrophobic surface: 494.545	Hydrophilic surface: 113.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.