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MMsINC code: MMs03901530

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

s1cc(nc1NC(=O)C(NC(=O)c1ccccc1)C)-c1ncccc1

InChI:

InChI=1/C18H16N4O2S/c1-12(20-17(24)13-7-3-2-4-8-13)16(23)22-18-21-15(11-25-18)14-9-5-6-10-19-14/h2-12H,1H3,(H,20,24)(H,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3825 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -4.43186	SlogP: 2.9621	Reactive groups: 0

Topological Properties
Globularity: 0.0144788	Sterimol/B1: 2.16304	Sterimol/B2: 2.40868	Sterimol/B3: 4.11192
Sterimol/B4: 6.50753	Sterimol/L: 20.7619

Surface and Volume Properties
Accessible surface: 619.223	Positive charged surface: 347.348	Negative charged surface: 271.875	Volume: 324.125
Hydrophobic surface: 492.078	Hydrophilic surface: 127.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.