MMsINC Database Search


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MMsINC code: MMs00235849

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1c2c(nc1C1CCN(S(=O)(=O)c3ccc(cc3)C(=O)C)CC1)cccc2

InChI:

InChI=1/C20H20N2O3S2/c1-14(23)15-6-8-17(9-7-15)27(24,25)22-12-10-16(11-13-22)20-21-18-4-2-3-5-19(18)26-20/h2-9,16H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8296 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -4.38395	SlogP: 4.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0994783	Sterimol/B1: 2.48599	Sterimol/B2: 3.08341	Sterimol/B3: 4.6643
Sterimol/B4: 9.15354	Sterimol/L: 16.1871

Surface and Volume Properties
Accessible surface: 624.547	Positive charged surface: 345.158	Negative charged surface: 279.389	Volume: 360.375
Hydrophobic surface: 507.307	Hydrophilic surface: 117.24

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.