MMsINC Database Search


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MMsINC code: MMs00976843

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1CNC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O4S2/c1-26-17-8-10-19(11-9-17)28(24,25)22-13-15-4-6-16(7-5-15)20(23)21-14-18-3-2-12-27-18/h2-12,22H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8534 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.76184	SlogP: 3.698	Reactive groups: 0

Topological Properties
Globularity: 0.044815	Sterimol/B1: 2.71536	Sterimol/B2: 3.01973	Sterimol/B3: 5.43676
Sterimol/B4: 6.22608	Sterimol/L: 21.7346

Surface and Volume Properties
Accessible surface: 699.095	Positive charged surface: 378.7	Negative charged surface: 320.396	Volume: 373.125
Hydrophobic surface: 556.468	Hydrophilic surface: 142.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.