MMsINC Database Search


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MMsINC code: MMs00900896

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1C)Cc1oc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H20N2O4S/c1-15-5-2-3-7-17(15)13-27(24,25)14-18-8-9-19(26-18)20(23)22-12-16-6-4-10-21-11-16/h2-11H,12-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8927 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.27181	SlogP: 3.82722	Reactive groups: 0

Topological Properties
Globularity: 0.0559381	Sterimol/B1: 2.78297	Sterimol/B2: 3.24614	Sterimol/B3: 4.29532
Sterimol/B4: 8.50908	Sterimol/L: 17.2061

Surface and Volume Properties
Accessible surface: 668.071	Positive charged surface: 409.492	Negative charged surface: 258.578	Volume: 354.125
Hydrophobic surface: 548.054	Hydrophilic surface: 120.017

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.