MMsINC Database Search


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MMsINC code: MMs00957996

Type: Neutral
Formula: C₁₈H₁₅N₅O₂S₂

SMILES:

s1cccc1CNc1nc(nn1S(=O)(=O)c1ccccc1)-c1cccnc1

InChI:

InChI=1/C18H15N5O2S2/c24-27(25,16-8-2-1-3-9-16)23-18(20-13-15-7-5-11-26-15)21-17(22-23)14-6-4-10-19-12-14/h1-12H,13H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.159 kcal/mol

Physical Properties
Molecular Weight: 397.483 g/mol	logS: -5.32463	SlogP: 3.5171	Reactive groups: 0

Topological Properties
Globularity: 0.0964487	Sterimol/B1: 2.51916	Sterimol/B2: 2.55533	Sterimol/B3: 5.90825
Sterimol/B4: 10.1594	Sterimol/L: 16.7067

Surface and Volume Properties
Accessible surface: 639.796	Positive charged surface: 337.496	Negative charged surface: 302.299	Volume: 345.5
Hydrophobic surface: 530.864	Hydrophilic surface: 108.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.