MMsINC Database Search


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MMsINC code: MMs00174077

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1

InChI:

InChI=1/C20H21N3O4S2/c1-14(2)17-5-3-4-6-18(17)27-13-19(24)22-15-7-9-16(10-8-15)29(25,26)23-20-21-11-12-28-20/h3-12,14H,13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8036 kcal/mol

Physical Properties
Molecular Weight: 431.537 g/mol	logS: -5.75581	SlogP: 4.0848	Reactive groups: 0

Topological Properties
Globularity: 0.0325045	Sterimol/B1: 2.71167	Sterimol/B2: 3.24633	Sterimol/B3: 4.8444
Sterimol/B4: 7.40825	Sterimol/L: 19.5943

Surface and Volume Properties
Accessible surface: 695.549	Positive charged surface: 404.025	Negative charged surface: 291.524	Volume: 377
Hydrophobic surface: 495.393	Hydrophilic surface: 200.156

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.