MMsINC Database Search


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MMsINC code: MMs03967023

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCC

InChI:

InChI=1/C17H26N2O3S/c1-2-18-17(20)13-10-14-8-11-16(12-9-14)23(21,22)19-15-6-4-3-5-7-15/h8-9,11-12,15,19H,2-7,10,13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.91755 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.11073	SlogP: 2.36627	Reactive groups: 0

Topological Properties
Globularity: 0.0500958	Sterimol/B1: 3.1009	Sterimol/B2: 4.06402	Sterimol/B3: 4.16272
Sterimol/B4: 5.85193	Sterimol/L: 19.4187

Surface and Volume Properties
Accessible surface: 614.554	Positive charged surface: 418.715	Negative charged surface: 195.839	Volume: 327.625
Hydrophobic surface: 468.054	Hydrophilic surface: 146.5

Pharmacophoric Properties
Hydrogen bond donors: 2	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.