MMsINC Database Search


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MMsINC code: MMs03530958

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S1(=O)(=O)N=C(Nc2c1cccc2)C=1C(=O)c2c(N(CCCC)C=1O)cccc2

InChI:

InChI=1/C20H19N3O4S/c1-2-3-12-23-15-10-6-4-8-13(15)18(24)17(20(23)25)19-21-14-9-5-7-11-16(14)28(26,27)22-19/h4-11,25H,2-3,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6084 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.54834	SlogP: 3.4719	Reactive groups: 1

Topological Properties
Globularity: 0.0520889	Sterimol/B1: 2.29418	Sterimol/B2: 3.69769	Sterimol/B3: 3.91164
Sterimol/B4: 9.48488	Sterimol/L: 17.2459

Surface and Volume Properties
Accessible surface: 630.777	Positive charged surface: 350.706	Negative charged surface: 280.071	Volume: 348.125
Hydrophobic surface: 448.728	Hydrophilic surface: 182.049

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.