MMsINC Database Search


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MMsINC code: MMs00520932

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

s1c(C(=O)c2ncccc2)c(nc1Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C18H16N4O2S/c1-11-17(16(24)15-5-3-4-10-19-15)25-18(20-11)22-14-8-6-13(7-9-14)21-12(2)23/h3-10H,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.247 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -4.11992	SlogP: 3.77952	Reactive groups: 0

Topological Properties
Globularity: 0.00868833	Sterimol/B1: 1.97029	Sterimol/B2: 2.53909	Sterimol/B3: 3.0589
Sterimol/B4: 7.5319	Sterimol/L: 19.6192

Surface and Volume Properties
Accessible surface: 602.435	Positive charged surface: 361.025	Negative charged surface: 241.41	Volume: 321.25
Hydrophobic surface: 483.453	Hydrophilic surface: 118.982

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.