MMsINC Database Search


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MMsINC code: MMs00175676

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccc(N(S(=O)(=O)C)C)cc2)cc1

InChI:

InChI=1/C19H23N3O5S2/c1-21(28(2,24)25)17-9-5-15(6-10-17)19(23)20-16-7-11-18(12-8-16)29(26,27)22-13-3-4-14-22/h5-12H,3-4,13-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4826 kcal/mol

Physical Properties
Molecular Weight: 437.541 g/mol	logS: -3.73437	SlogP: 2.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0389403	Sterimol/B1: 3.18674	Sterimol/B2: 4.15823	Sterimol/B3: 4.55668
Sterimol/B4: 6.00266	Sterimol/L: 20.3364

Surface and Volume Properties
Accessible surface: 679.083	Positive charged surface: 400.506	Negative charged surface: 278.578	Volume: 381.125
Hydrophobic surface: 522.437	Hydrophilic surface: 156.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.