MMsINC Database Search


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MMsINC code: MMs00147497

Type: Neutral
Formula: C₂₀H₂₅N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C20H25N3O5S2/c1-16(24)21-17-6-10-19(11-7-17)29(25,26)22-18-8-12-20(13-9-18)30(27,28)23-14-4-2-3-5-15-23/h6-13,22H,2-5,14-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.097 kcal/mol

Physical Properties
Molecular Weight: 451.568 g/mol	logS: -4.12565	SlogP: 3.0105	Reactive groups: 0

Topological Properties
Globularity: 0.0749167	Sterimol/B1: 2.15728	Sterimol/B2: 3.76519	Sterimol/B3: 4.11196
Sterimol/B4: 9.8286	Sterimol/L: 18.9591

Surface and Volume Properties
Accessible surface: 686.739	Positive charged surface: 412.186	Negative charged surface: 274.553	Volume: 394.75
Hydrophobic surface: 504.569	Hydrophilic surface: 182.17

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.