MMsINC Database Search


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MMsINC code: MMs01686015

Type: Neutral
Formula: C₁₅H₁₄N₄O₃S

SMILES:

S(=O)(=O)(NC)c1ccc(NC(=O)c2n[nH]c3c2cccc3)cc1

InChI:

InChI=1/C15H14N4O3S/c1-16-23(21,22)11-8-6-10(7-9-11)17-15(20)14-12-4-2-3-5-13(12)18-19-14/h2-9,16H,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0091 kcal/mol

Physical Properties
Molecular Weight: 330.368 g/mol	logS: -3.62849	SlogP: 1.7233	Reactive groups: 0

Topological Properties
Globularity: 0.0259901	Sterimol/B1: 2.36334	Sterimol/B2: 2.64952	Sterimol/B3: 4.31552
Sterimol/B4: 6.41874	Sterimol/L: 16.6538

Surface and Volume Properties
Accessible surface: 551.728	Positive charged surface: 316.674	Negative charged surface: 229.956	Volume: 286.125
Hydrophobic surface: 358.53	Hydrophilic surface: 193.198

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.