MMsINC Database Search


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MMsINC code: MMs00066020

Type: Neutral
Formula: C₁₈H₁₅N₅OS

SMILES:

s1c(ccc1C)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N5OS/c1-11-6-7-17(25-11)15-8-16(22-21-15)18(24)23-20-10-12-9-19-14-5-3-2-4-13(12)14/h2-10,19H,1H3,(H,21,22)(H,23,24)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0175 kcal/mol

Physical Properties
Molecular Weight: 349.418 g/mol	logS: -4.74813	SlogP: 3.69182	Reactive groups: 0

Topological Properties
Globularity: 0.00126635	Sterimol/B1: 2.19238	Sterimol/B2: 2.51251	Sterimol/B3: 3.24517
Sterimol/B4: 6.34512	Sterimol/L: 20.6601

Surface and Volume Properties
Accessible surface: 618.243	Positive charged surface: 326.625	Negative charged surface: 285.748	Volume: 322.625
Hydrophobic surface: 426.751	Hydrophilic surface: 191.492

Pharmacophoric Properties
Hydrogen bond donors: 4	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.