MMsINC Database Search


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MMsINC code: MMs03473844

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]nc(c1)-c1ccccc1)CCCC

InChI:

InChI=1/C18H25N3O2S/c1-2-3-13-24(22,23)21-11-9-16(10-12-21)18-14-17(19-20-18)15-7-5-4-6-8-15/h4-8,14,16H,2-3,9-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9995 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -3.75923	SlogP: 3.386	Reactive groups: 0

Topological Properties
Globularity: 0.0268148	Sterimol/B1: 3.63282	Sterimol/B2: 3.64706	Sterimol/B3: 3.86376
Sterimol/B4: 4.22545	Sterimol/L: 21.7876

Surface and Volume Properties
Accessible surface: 623.045	Positive charged surface: 408.344	Negative charged surface: 214.702	Volume: 339.25
Hydrophobic surface: 496.68	Hydrophilic surface: 126.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.