MMsINC Database Search


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MMsINC code: MMs00085599

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H19N3O3S/c1-3-19(4-2)23(21,22)15-9-5-7-13(11-15)16(20)18-14-8-6-10-17-12-14/h5-12H,3-4H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6773 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.66471	SlogP: 2.3644	Reactive groups: 0

Topological Properties
Globularity: 0.0418283	Sterimol/B1: 2.42741	Sterimol/B2: 2.5351	Sterimol/B3: 5.21977
Sterimol/B4: 7.42269	Sterimol/L: 17.698

Surface and Volume Properties
Accessible surface: 561.939	Positive charged surface: 348.889	Negative charged surface: 213.05	Volume: 307
Hydrophobic surface: 416.044	Hydrophilic surface: 145.895

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.