MMsINC Database Search


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MMsINC code: MMs01629517

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S₂

SMILES:

S(CC(=O)N(Cc1ccc(OCC)cc1)C)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C19H25N3O4S2/c1-5-26-16-8-6-15(7-9-16)13-22(4)19(23)14-27-18-11-10-17(12-20-18)28(24,25)21(2)3/h6-12H,5,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2132 kcal/mol

Physical Properties
Molecular Weight: 423.558 g/mol	logS: -3.58503	SlogP: 2.7477	Reactive groups: 0

Topological Properties
Globularity: 0.0665192	Sterimol/B1: 2.19613	Sterimol/B2: 4.1828	Sterimol/B3: 4.2962
Sterimol/B4: 8.52993	Sterimol/L: 19.8565

Surface and Volume Properties
Accessible surface: 712.086	Positive charged surface: 495.134	Negative charged surface: 216.952	Volume: 389
Hydrophobic surface: 550.436	Hydrophilic surface: 161.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.