MMsINC Database Search


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MMsINC code: MMs03318618

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCCN1CCCC1=O)c1ccc(cc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.62044 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.74332	SlogP: 2.31997	Reactive groups: 0

Topological Properties
Globularity: 0.0430593	Sterimol/B1: 3.2631	Sterimol/B2: 3.4333	Sterimol/B3: 4.12053
Sterimol/B4: 6.45905	Sterimol/L: 20.3595

Surface and Volume Properties
Accessible surface: 636.014	Positive charged surface: 428.806	Negative charged surface: 207.207	Volume: 330.375
Hydrophobic surface: 490.463	Hydrophilic surface: 145.551

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.