MMsINC Database Search


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MMsINC code: MMs01917632

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)-c1cc(S(=O)(=O)N2CCCC2)ccc1

InChI:

InChI=1/C18H17N3O2S2/c22-25(23,21-9-1-2-10-21)16-7-3-5-14(11-16)17-13-24-18(20-17)15-6-4-8-19-12-15/h3-8,11-13H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4334 kcal/mol

Physical Properties
Molecular Weight: 371.485 g/mol	logS: -4.54315	SlogP: 3.6566	Reactive groups: 0

Topological Properties
Globularity: 0.0701884	Sterimol/B1: 2.41744	Sterimol/B2: 3.75914	Sterimol/B3: 4.16651
Sterimol/B4: 8.26205	Sterimol/L: 16.1267

Surface and Volume Properties
Accessible surface: 597.86	Positive charged surface: 355.109	Negative charged surface: 242.751	Volume: 332.625
Hydrophobic surface: 511.392	Hydrophilic surface: 86.468

Pharmacophoric Properties
Hydrogen bond donors: 0	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.