MMsINC Database Search


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MMsINC code: MMs01359698

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C20H24N2O4S/c1-6-27(23,24)14-8-10-18-16(12-14)22-19(26-18)21-15-11-13(20(2,3)4)7-9-17(15)25-5/h7-12H,6H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.05 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -6.77481	SlogP: 4.6711	Reactive groups: 0

Topological Properties
Globularity: 0.0361744	Sterimol/B1: 2.86213	Sterimol/B2: 4.33271	Sterimol/B3: 5.48598
Sterimol/B4: 6.46307	Sterimol/L: 17.3199

Surface and Volume Properties
Accessible surface: 642.093	Positive charged surface: 411.89	Negative charged surface: 230.203	Volume: 363.875
Hydrophobic surface: 448.809	Hydrophilic surface: 193.284

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.