MMsINC Database Search


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MMsINC code: MMs02829629

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2cc(cc(C)c2C)C)cc1

InChI:

InChI=1/C20H21N3O4S2/c1-13-10-14(2)15(3)18(11-13)27-12-19(24)22-16-4-6-17(7-5-16)29(25,26)23-20-21-8-9-28-20/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)=92.1977 kcal/mol

Physical Properties
Molecular Weight: 431.537 g/mol	logS: -5.67321	SlogP: 3.88666	Reactive groups: 0

Topological Properties
Globularity: 0.0213677	Sterimol/B1: 2.04011	Sterimol/B2: 3.52872	Sterimol/B3: 3.78215
Sterimol/B4: 8.35281	Sterimol/L: 20.2764

Surface and Volume Properties
Accessible surface: 699.697	Positive charged surface: 402.919	Negative charged surface: 296.778	Volume: 378.625
Hydrophobic surface: 536.173	Hydrophilic surface: 163.524

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.