MMsINC Database Search


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MMsINC code: MMs01058160

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C18H19N3O2S/c22-24(23,20-12-13-4-3-9-19-11-13)14-7-8-18-16(10-14)15-5-1-2-6-17(15)21-18/h3-4,7-11,20-21H,1-2,5-6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8658 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.11133	SlogP: 3.18654	Reactive groups: 0

Topological Properties
Globularity: 0.102349	Sterimol/B1: 2.53583	Sterimol/B2: 3.39081	Sterimol/B3: 6.42947
Sterimol/B4: 6.4658	Sterimol/L: 16.6695

Surface and Volume Properties
Accessible surface: 582.873	Positive charged surface: 388.937	Negative charged surface: 188.759	Volume: 315.75
Hydrophobic surface: 453.597	Hydrophilic surface: 129.276

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