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MMsINC code: MMs02611341

Type: Neutral
Formula: C₂₃H₁₈N₄OS

SMILES:

s1cc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H18N4OS/c28-23(25-9-7-15-12-26-20-4-2-1-3-18(15)20)21-6-5-16-11-24-13-19(22(16)27-21)17-8-10-29-14-17/h1-6,8,10-14,26H,7,9H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7463 kcal/mol

Physical Properties
Molecular Weight: 398.49 g/mol	logS: -5.21373	SlogP: 4.81207	Reactive groups: 0

Topological Properties
Globularity: 0.0768721	Sterimol/B1: 2.56348	Sterimol/B2: 5.61242	Sterimol/B3: 6.40334
Sterimol/B4: 6.83493	Sterimol/L: 18.0815

Surface and Volume Properties
Accessible surface: 661.301	Positive charged surface: 372.216	Negative charged surface: 279.251	Volume: 373.875
Hydrophobic surface: 542.333	Hydrophilic surface: 118.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.