MMsINC Database Search


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MMsINC code: MMs01359701

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2nc(oc2cc1)Nc1cc(ccc1OC)C

InChI:

InChI=1/C19H23N3O4S/c1-5-22(6-2)27(23,24)14-8-10-18-16(12-14)21-19(26-18)20-15-11-13(3)7-9-17(15)25-4/h7-12H,5-6H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9476 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -5.32923	SlogP: 3.91892	Reactive groups: 0

Topological Properties
Globularity: 0.0339832	Sterimol/B1: 2.43699	Sterimol/B2: 3.19926	Sterimol/B3: 5.26003
Sterimol/B4: 7.43701	Sterimol/L: 18.1342

Surface and Volume Properties
Accessible surface: 641.21	Positive charged surface: 419.582	Negative charged surface: 221.628	Volume: 361.875
Hydrophobic surface: 481.837	Hydrophilic surface: 159.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.