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MMsINC code: MMs02024461

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H21N3O2S2/c1-13-9-14(2)18(15(3)10-13)26(23,24)21-8-6-17-12-25-19(22-17)16-5-4-7-20-11-16/h4-5,7,9-12,21H,6,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.172 kcal/mol

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -4.29716	SlogP: 3.65133	Reactive groups: 0

Topological Properties
Globularity: 0.111668	Sterimol/B1: 1.97823	Sterimol/B2: 3.92212	Sterimol/B3: 4.86247
Sterimol/B4: 9.66489	Sterimol/L: 15.6205

Surface and Volume Properties
Accessible surface: 637.692	Positive charged surface: 379.528	Negative charged surface: 258.164	Volume: 356.5
Hydrophobic surface: 544.892	Hydrophilic surface: 92.8

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.