MMsINC Database Search


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MMsINC code: MMs01241312

Type: Neutral
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H29N3O3S/c27-23(25-17-15-24(16-18-25)19-20-7-3-1-4-8-20)21-9-11-22(12-10-21)30(28,29)26-13-5-2-6-14-26/h1,3-4,7-12H,2,5-6,13-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8855 kcal/mol

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -3.88297	SlogP: 1.6685	Reactive groups: 0

Topological Properties
Globularity: 0.101542	Sterimol/B1: 2.46726	Sterimol/B2: 3.24723	Sterimol/B3: 4.36255
Sterimol/B4: 9.64289	Sterimol/L: 16.1338

Surface and Volume Properties
Accessible surface: 680.719	Positive charged surface: 459.735	Negative charged surface: 220.984	Volume: 415.625
Hydrophobic surface: 568.457	Hydrophilic surface: 112.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01241313
ENAMINE-ZINC01466007