MMsINC Database Search


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MMsINC code: MMs01518408

Type: Neutral
Formula: C₁₉H₂₆N₃O₃S₂+

SMILES:

S(C)c1ccc(cc1)C[NH+](CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C

InChI:

InChI=1/C19H25N3O3S2/c1-22(13-16-3-7-17(26-2)8-4-16)14-19(23)21-12-11-15-5-9-18(10-6-15)27(20,24)25/h3-10H,11-14H2,1-2H3,(H,21,23)(H2,20,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3094 kcal/mol

Physical Properties
Molecular Weight: 408.567 g/mol	logS: -4.48189	SlogP: 0.69587	Reactive groups: 0

Topological Properties
Globularity: 0.0393537	Sterimol/B1: 2.1323	Sterimol/B2: 3.54394	Sterimol/B3: 5.4644
Sterimol/B4: 5.58674	Sterimol/L: 22.801

Surface and Volume Properties
Accessible surface: 729.547	Positive charged surface: 437.982	Negative charged surface: 291.565	Volume: 388
Hydrophobic surface: 478.451	Hydrophilic surface: 251.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01518410
ENAMINE-ZINC03588045