MMsINC Database Search


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MMsINC code: MMs00491011

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C16H17N3O3S/c20-16-9-14(11-18-16)13-1-3-15(4-2-13)23(21,22)19-10-12-5-7-17-8-6-12/h1-8,14,19H,9-11H2,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9408 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -1.84554	SlogP: 1.43	Reactive groups: 0

Topological Properties
Globularity: 0.079392	Sterimol/B1: 2.4434	Sterimol/B2: 4.1528	Sterimol/B3: 4.8951
Sterimol/B4: 5.93047	Sterimol/L: 16.7279

Surface and Volume Properties
Accessible surface: 563.047	Positive charged surface: 357.969	Negative charged surface: 205.078	Volume: 298
Hydrophobic surface: 377.231	Hydrophilic surface: 185.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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.