MMsINC Database Search


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MMsINC code: MMs02029052

Type: Neutral
Formula: C₁₆H₁₆N₄O₃S

SMILES:

S(=O)(=O)(NCc1nc2n(c1)C=CC=C2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H16N4O3S/c1-12(21)18-13-5-7-15(8-6-13)24(22,23)17-10-14-11-20-9-3-2-4-16(20)19-14/h2-9,11,17H,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0738 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -2.58397	SlogP: 2.0839	Reactive groups: 0

Topological Properties
Globularity: 0.0459609	Sterimol/B1: 2.87523	Sterimol/B2: 3.73016	Sterimol/B3: 3.91726
Sterimol/B4: 6.81217	Sterimol/L: 19.359

Surface and Volume Properties
Accessible surface: 588.769	Positive charged surface: 318.536	Negative charged surface: 270.233	Volume: 305.375
Hydrophobic surface: 416.437	Hydrophilic surface: 172.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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.