MMsINC Database Search


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MMsINC code: MMs01361962

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

S1CCN=C1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1

InChI:

InChI=1/C18H19N3O4S2/c1-21(15-5-3-4-6-16(15)25-2)27(23,24)14-9-7-13(8-10-14)17(22)20-18-19-11-12-26-18/h3-10H,11-12H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9339 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -4.99757	SlogP: 2.3529	Reactive groups: 0

Topological Properties
Globularity: 0.052468	Sterimol/B1: 2.1195	Sterimol/B2: 3.0028	Sterimol/B3: 5.5014
Sterimol/B4: 6.87046	Sterimol/L: 18.3745

Surface and Volume Properties
Accessible surface: 613.341	Positive charged surface: 395.464	Negative charged surface: 217.876	Volume: 355.875
Hydrophobic surface: 455.97	Hydrophilic surface: 157.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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.