MMsINC Database Search


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MMsINC code: MMs00533511

Type: Neutral
Formula: C₁₇H₁₆N₆OS₂

SMILES:

s1ccnc1NC(=O)CSc1nc2n(c3c(c2nn1)cccc3)C(C)C

InChI:

InChI=1/C17H16N6OS2/c1-10(2)23-12-6-4-3-5-11(12)14-15(23)20-17(22-21-14)26-9-13(24)19-16-18-7-8-25-16/h3-8,10H,9H2,1-2H3,(H,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9942 kcal/mol

Physical Properties
Molecular Weight: 384.488 g/mol	logS: -6.78981	SlogP: 3.8432	Reactive groups: 0

Topological Properties
Globularity: 0.0191469	Sterimol/B1: 2.37341	Sterimol/B2: 2.52957	Sterimol/B3: 4.87579
Sterimol/B4: 8.11768	Sterimol/L: 20.0973

Surface and Volume Properties
Accessible surface: 628.877	Positive charged surface: 350.245	Negative charged surface: 272.511	Volume: 340.75
Hydrophobic surface: 429.624	Hydrophilic surface: 199.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.