MMsINC Database Search


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MMsINC code: MMs00150785

Type: Neutral
Formula: C₁₆H₁₄N₆OS₂

SMILES:

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

InChI:

InChI=1/C16H14N6OS2/c1-2-22-11-6-4-3-5-10(11)13-14(22)19-16(21-20-13)25-9-12(23)18-15-17-7-8-24-15/h3-8H,2,9H2,1H3,(H,17,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2772 kcal/mol

Physical Properties
Molecular Weight: 370.461 g/mol	logS: -6.4626	SlogP: 3.4531	Reactive groups: 0

Topological Properties
Globularity: 0.00978058	Sterimol/B1: 2.05815	Sterimol/B2: 2.52402	Sterimol/B3: 3.41061
Sterimol/B4: 8.00985	Sterimol/L: 20.107

Surface and Volume Properties
Accessible surface: 609.545	Positive charged surface: 343.384	Negative charged surface: 261.227	Volume: 318.5
Hydrophobic surface: 416.459	Hydrophilic surface: 193.086

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.