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MMsINC code: MMs02042085

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S₂

SMILES:

s1c(nnc1SCC(=O)NCc1ccccc1)NC(=O)Cc1ccccc1

InChI:

InChI=1/C19H18N4O2S2/c24-16(11-14-7-3-1-4-8-14)21-18-22-23-19(27-18)26-13-17(25)20-12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0584 kcal/mol

Physical Properties
Molecular Weight: 398.511 g/mol	logS: -6.91816	SlogP: 3.39417	Reactive groups: 0

Topological Properties
Globularity: 0.0315059	Sterimol/B1: 2.50523	Sterimol/B2: 3.61748	Sterimol/B3: 3.61961
Sterimol/B4: 8.82512	Sterimol/L: 20.1364

Surface and Volume Properties
Accessible surface: 703.308	Positive charged surface: 380.966	Negative charged surface: 322.342	Volume: 361.875
Hydrophobic surface: 519.421	Hydrophilic surface: 183.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.