MMsINC Database Search


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MMsINC code: MMs02051330

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S₂

SMILES:

s1c(nc(C)c1CCNS(=O)(=O)c1ccc(cc1)C)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1241 kcal/mol

Physical Properties
Molecular Weight: 373.501 g/mol	logS: -4.28961	SlogP: 3.34291	Reactive groups: 0

Topological Properties
Globularity: 0.0659891	Sterimol/B1: 2.10963	Sterimol/B2: 3.18668	Sterimol/B3: 4.00545
Sterimol/B4: 8.9639	Sterimol/L: 16.6291

Surface and Volume Properties
Accessible surface: 636.039	Positive charged surface: 376.259	Negative charged surface: 259.78	Volume: 339
Hydrophobic surface: 524.4	Hydrophilic surface: 111.639

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.