MMsINC Database Search


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MMsINC code: MMs00217859

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2c(C)c(ccc2C)C)cc1

InChI:

InChI=1/C20H21N3O4S2/c1-13-4-5-14(2)19(15(13)3)27-12-18(24)22-16-6-8-17(9-7-16)29(25,26)23-20-21-10-11-28-20/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5393 kcal/mol

Physical Properties
Molecular Weight: 431.537 g/mol	logS: -5.35976	SlogP: 3.88666	Reactive groups: 0

Topological Properties
Globularity: 0.0624124	Sterimol/B1: 2.48387	Sterimol/B2: 4.47038	Sterimol/B3: 5.5787
Sterimol/B4: 6.96418	Sterimol/L: 19.6336

Surface and Volume Properties
Accessible surface: 685.761	Positive charged surface: 384.359	Negative charged surface: 301.402	Volume: 377.875
Hydrophobic surface: 524.817	Hydrophilic surface: 160.944

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.