MMsINC Database Search


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MMsINC code: MMs00397660

Type: Neutral
Formula: C₁₆H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(S(=O)(=O)NCCCC)cc1

InChI:

InChI=1/C16H21N3O4S2/c1-2-3-10-18-24(20,21)15-4-6-16(7-5-15)25(22,23)19-13-14-8-11-17-12-9-14/h4-9,11-12,18-19H,2-3,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0344024 kcal/mol

Physical Properties
Molecular Weight: 383.493 g/mol	logS: -2.6148	SlogP: 1.9049	Reactive groups: 0

Topological Properties
Globularity: 0.0512297	Sterimol/B1: 2.78397	Sterimol/B2: 3.75026	Sterimol/B3: 5.09253
Sterimol/B4: 6.8848	Sterimol/L: 19.6782

Surface and Volume Properties
Accessible surface: 645.635	Positive charged surface: 395.568	Negative charged surface: 250.067	Volume: 336.125
Hydrophobic surface: 437.275	Hydrophilic surface: 208.36

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.