MMsINC Database Search


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MMsINC code: MMs00120157

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(=O)(=O)(c1cc(N)c(cc1)-c1ccc(N)cc1)c1cc(N)ccc1

InChI:

InChI=1/C18H17N3O2S/c19-13-6-4-12(5-7-13)17-9-8-16(11-18(17)21)24(22,23)15-3-1-2-14(20)10-15/h1-11H,19-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.565 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.93845	SlogP: 2.933	Reactive groups: 0

Topological Properties
Globularity: 0.106216	Sterimol/B1: 2.51303	Sterimol/B2: 3.54378	Sterimol/B3: 5.4187
Sterimol/B4: 6.25661	Sterimol/L: 16.3817

Surface and Volume Properties
Accessible surface: 570.28	Positive charged surface: 322.506	Negative charged surface: 243.874	Volume: 310.125
Hydrophobic surface: 346.807	Hydrophilic surface: 223.473

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.