MMsINC Database Search


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MMsINC code: MMs01059801

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S1(=O)(=O)N(CCC1)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3O3S/c20-16(18-12-13-3-1-8-17-11-13)14-4-6-15(7-5-14)19-9-2-10-23(19,21)22/h1,3-8,11H,2,9-10,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.211 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.30494	SlogP: 1.8179	Reactive groups: 0

Topological Properties
Globularity: 0.0381603	Sterimol/B1: 2.55541	Sterimol/B2: 2.7304	Sterimol/B3: 4.51189
Sterimol/B4: 6.23788	Sterimol/L: 17.5664

Surface and Volume Properties
Accessible surface: 565.583	Positive charged surface: 347.414	Negative charged surface: 218.169	Volume: 297.125
Hydrophobic surface: 440.219	Hydrophilic surface: 125.364

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.