MMsINC Database Search


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MMsINC code: MMs01629509

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

S(C(C(=O)Nc1ccccc1OC)C)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H21N3O4S2/c1-12(17(21)19-14-7-5-6-8-15(14)24-4)25-16-10-9-13(11-18-16)26(22,23)20(2)3/h5-12H,1-4H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1682 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -3.74698	SlogP: 2.4598	Reactive groups: 0

Topological Properties
Globularity: 0.0255896	Sterimol/B1: 2.5994	Sterimol/B2: 4.80604	Sterimol/B3: 4.82998
Sterimol/B4: 5.36043	Sterimol/L: 19.6313

Surface and Volume Properties
Accessible surface: 658.091	Positive charged surface: 438.099	Negative charged surface: 219.991	Volume: 352.625
Hydrophobic surface: 504.021	Hydrophilic surface: 154.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.