MMsINC Database Search


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MMsINC code: MMs02744045

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H19N3O4S2/c1-2-27-17-8-3-15(4-9-17)5-12-19(24)22-16-6-10-18(11-7-16)29(25,26)23-20-21-13-14-28-20/h3-14H,2H2,1H3,(H,21,23)(H,22,24)/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4514 kcal/mol

Physical Properties
Molecular Weight: 429.521 g/mol	logS: -5.37149	SlogP: 3.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0162619	Sterimol/B1: 3.29178	Sterimol/B2: 3.77046	Sterimol/B3: 4.00076
Sterimol/B4: 6.31272	Sterimol/L: 21.825

Surface and Volume Properties
Accessible surface: 707.534	Positive charged surface: 392.942	Negative charged surface: 314.592	Volume: 376
Hydrophobic surface: 514.659	Hydrophilic surface: 192.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.