MMsINC Database Search


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MMsINC code: MMs01418648

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S₂

SMILES:

S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C19H20N4O4S2/c1-23-18(25)15-4-2-3-5-16(15)22-19(23)28-12-17(24)21-11-10-13-6-8-14(9-7-13)29(20,26)27/h2-9H,10-12H2,1H3,(H,21,24)(H2,20,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4597 kcal/mol

Physical Properties
Molecular Weight: 432.525 g/mol	logS: -5.36185	SlogP: 1.49917	Reactive groups: 0

Topological Properties
Globularity: 0.0191475	Sterimol/B1: 1.969	Sterimol/B2: 3.61809	Sterimol/B3: 3.61857
Sterimol/B4: 8.79532	Sterimol/L: 22.4871

Surface and Volume Properties
Accessible surface: 701.927	Positive charged surface: 412.841	Negative charged surface: 289.086	Volume: 377.625
Hydrophobic surface: 450.312	Hydrophilic surface: 251.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01418649
ENAMINE-ZINC03398646