MMsINC Database Search


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MMsINC code: MMs00509409

Type: Neutral
Formula: C₁₇H₁₄N₆OS₂

SMILES:

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

InChI:

InChI=1/C17H14N6OS2/c1-2-8-23-12-6-4-3-5-11(12)14-15(23)20-17(22-21-14)26-10-13(24)19-16-18-7-9-25-16/h2-7,9H,1,8,10H2,(H,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7757 kcal/mol

Physical Properties
Molecular Weight: 382.472 g/mol	logS: -6.63162	SlogP: 3.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0124165	Sterimol/B1: 2.097	Sterimol/B2: 2.40944	Sterimol/B3: 3.5749
Sterimol/B4: 9.17273	Sterimol/L: 20.0954

Surface and Volume Properties
Accessible surface: 631.356	Positive charged surface: 342.051	Negative charged surface: 283.062	Volume: 335
Hydrophobic surface: 403.379	Hydrophilic surface: 227.977

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.