MMsINC Database Search


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MMsINC code: MMs02681532

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

S=C1n2c(nc3c2cccc3)-c2c(N1)cc(cc2)C(=O)NC1CC1

InChI:

InChI=1/C18H14N4OS/c23-17(19-11-6-7-11)10-5-8-12-14(9-10)21-18(24)22-15-4-2-1-3-13(15)20-16(12)22/h1-5,8-9,11H,6-7H2,(H,19,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.97 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -6.72461	SlogP: 3.154	Reactive groups: 0

Topological Properties
Globularity: 0.00917818	Sterimol/B1: 2.71156	Sterimol/B2: 2.92901	Sterimol/B3: 3.12946
Sterimol/B4: 7.04566	Sterimol/L: 18.2491

Surface and Volume Properties
Accessible surface: 569.84	Positive charged surface: 297.319	Negative charged surface: 272.521	Volume: 304.625
Hydrophobic surface: 372.718	Hydrophilic surface: 197.122

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: 1

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Ions/Tautomers related molecules: no related molecules available.