MMsINC Database Search


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MMsINC code: MMs01629491

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S₂

SMILES:

S(C(C(=O)NCc1ccccc1)C)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H21N3O3S2/c1-13(17(21)19-11-14-7-5-4-6-8-14)24-16-10-9-15(12-18-16)25(22,23)20(2)3/h4-10,12-13H,11H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6478 kcal/mol

Physical Properties
Molecular Weight: 379.505 g/mol	logS: -3.64064	SlogP: 2.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0558763	Sterimol/B1: 2.59939	Sterimol/B2: 2.86133	Sterimol/B3: 5.29276
Sterimol/B4: 6.31582	Sterimol/L: 18.7379

Surface and Volume Properties
Accessible surface: 653.716	Positive charged surface: 405.536	Negative charged surface: 248.18	Volume: 348.75
Hydrophobic surface: 491.595	Hydrophilic surface: 162.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.