MMsINC Database Search


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MMsINC code: MMs01048010

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCN(CC2)c2cc(OC)ccc2)cc1C(=O)N

InChI:

InChI=1/C16H19N3O4S2/c1-23-13-4-2-3-12(9-13)18-5-7-19(8-6-18)25(21,22)14-10-15(16(17)20)24-11-14/h2-4,9-11H,5-8H2,1H3,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.768 kcal/mol

Physical Properties
Molecular Weight: 381.477 g/mol	logS: -3.2782	SlogP: 1.3665	Reactive groups: 0

Topological Properties
Globularity: 0.0358434	Sterimol/B1: 2.48999	Sterimol/B2: 3.03161	Sterimol/B3: 4.55043
Sterimol/B4: 6.41103	Sterimol/L: 18.6046

Surface and Volume Properties
Accessible surface: 598.496	Positive charged surface: 362.455	Negative charged surface: 236.042	Volume: 327.375
Hydrophobic surface: 413.689	Hydrophilic surface: 184.807

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