MMsINC Database Search


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MMsINC code: MMs02312315

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S1(=O)(=O)N(CCCN(CCCC)CCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C18H28N2O3S/c1-3-5-12-19(13-6-4-2)14-9-15-20-18(21)16-10-7-8-11-17(16)24(20,22)23/h7-8,10-11H,3-6,9,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.476 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -4.01453	SlogP: 3.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0813258	Sterimol/B1: 2.55055	Sterimol/B2: 2.6758	Sterimol/B3: 5.68086
Sterimol/B4: 10.4458	Sterimol/L: 16.8668

Surface and Volume Properties
Accessible surface: 655.094	Positive charged surface: 430.728	Negative charged surface: 224.366	Volume: 346.5
Hydrophobic surface: 509.838	Hydrophilic surface: 145.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02312316
NCID-ZINC01677260