MMsINC Database Search


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MMsINC code: MMs02081576

Type: Neutral
Formula: C₁₈H₁₅N₇OS₂

SMILES:

s1cc(nc1NC(=O)CSc1nnc(n1N)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C18H15N7OS2/c19-25-16(13-8-4-5-9-20-13)23-24-18(25)28-11-15(26)22-17-21-14(10-27-17)12-6-2-1-3-7-12/h1-10H,11,19H2,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.975 kcal/mol

Physical Properties
Molecular Weight: 409.498 g/mol	logS: -6.84575	SlogP: 2.9082	Reactive groups: 0

Topological Properties
Globularity: 0.0014863	Sterimol/B1: 2.35732	Sterimol/B2: 2.39167	Sterimol/B3: 3.36786
Sterimol/B4: 5.58239	Sterimol/L: 23.8664

Surface and Volume Properties
Accessible surface: 670.132	Positive charged surface: 367.149	Negative charged surface: 302.984	Volume: 357
Hydrophobic surface: 469.699	Hydrophilic surface: 200.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.