MMsINC Database Search


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MMsINC code: MMs02024455

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1ccc(cc1C)C

InChI:

InChI=1/C18H19N3O2S2/c1-13-5-6-17(14(2)10-13)25(22,23)20-9-7-16-12-24-18(21-16)15-4-3-8-19-11-15/h3-6,8,10-12,20H,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5067 kcal/mol

Physical Properties
Molecular Weight: 373.501 g/mol	logS: -4.13669	SlogP: 3.34291	Reactive groups: 0

Topological Properties
Globularity: 0.100272	Sterimol/B1: 1.969	Sterimol/B2: 4.01933	Sterimol/B3: 4.3657
Sterimol/B4: 9.56688	Sterimol/L: 14.6095

Surface and Volume Properties
Accessible surface: 623.603	Positive charged surface: 362.942	Negative charged surface: 260.66	Volume: 337.625
Hydrophobic surface: 522.883	Hydrophilic surface: 100.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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.