MMsINC Database Search


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MMsINC code: MMs00915924

Type: Ionized
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C20H25N3O3S/c1-2-20(24)21-18-8-10-19(11-9-18)27(25,26)23-14-12-22(13-15-23)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2274 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.4999	SlogP: 1.3909	Reactive groups: 0

Topological Properties
Globularity: 0.0837138	Sterimol/B1: 3.37166	Sterimol/B2: 3.98316	Sterimol/B3: 4.18456
Sterimol/B4: 9.28433	Sterimol/L: 17.6975

Surface and Volume Properties
Accessible surface: 669.084	Positive charged surface: 429.142	Negative charged surface: 239.943	Volume: 375.625
Hydrophobic surface: 519.162	Hydrophilic surface: 149.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00915923
CHEMDIV-ZINC03662201