MMsINC Database Search


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MMsINC code: MMs01270106

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

S1CCN=C1NC(=O)c1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0763 kcal/mol

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

Topological Properties
Globularity: 0.0532717	Sterimol/B1: 2.23256	Sterimol/B2: 2.98183	Sterimol/B3: 4.95921
Sterimol/B4: 7.39544	Sterimol/L: 19.3489

Surface and Volume Properties
Accessible surface: 640.52	Positive charged surface: 407.414	Negative charged surface: 233.106	Volume: 355.375
Hydrophobic surface: 469.339	Hydrophilic surface: 171.181

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.