MMsINC Database Search


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MMsINC code: MMs00512657

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S₂

SMILES:

S(=O)(=O)(Nc1cc2CCN(S(=O)(=O)C)c2cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O5S2/c1-12(21)18-14-3-6-16(7-4-14)27(24,25)19-15-5-8-17-13(11-15)9-10-20(17)26(2,22)23/h3-8,11,19H,9-10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7526 kcal/mol

Physical Properties
Molecular Weight: 409.487 g/mol	logS: -3.3536	SlogP: 1.76787	Reactive groups: 0

Topological Properties
Globularity: 0.10916	Sterimol/B1: 2.41024	Sterimol/B2: 4.0033	Sterimol/B3: 4.72163
Sterimol/B4: 8.683	Sterimol/L: 17.4733

Surface and Volume Properties
Accessible surface: 624.359	Positive charged surface: 349.178	Negative charged surface: 275.181	Volume: 341.875
Hydrophobic surface: 432.509	Hydrophilic surface: 191.85

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.