MMsINC Database Search


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MMsINC code: MMs00194294

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(Oc1c2ncccc2ccc1)=O

InChI:

InChI=1/C20H18N2O4S/c23-20(26-18-10-4-6-15-8-5-11-21-19(15)18)16-7-3-9-17(14-16)27(24,25)22-12-1-2-13-22/h3-11,14H,1-2,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9671 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.55342	SlogP: 3.2385	Reactive groups: 0

Topological Properties
Globularity: 0.08015	Sterimol/B1: 3.29617	Sterimol/B2: 3.49101	Sterimol/B3: 5.24318
Sterimol/B4: 6.74768	Sterimol/L: 16.3681

Surface and Volume Properties
Accessible surface: 624.842	Positive charged surface: 378.717	Negative charged surface: 240.994	Volume: 342.875
Hydrophobic surface: 526.565	Hydrophilic surface: 98.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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.