MMsINC Database Search


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MMsINC code: MMs00399932

Type: Neutral
Formula: C₁₈H₁₆N₆OS₂

SMILES:

s1c(nnc1NC(=O)CSc1ncc(cc1)-c1[nH]c2cc(ccc2n1)C)C

InChI:

InChI=1/C18H16N6OS2/c1-10-3-5-13-14(7-10)21-17(20-13)12-4-6-16(19-8-12)26-9-15(25)22-18-24-23-11(2)27-18/h3-8H,9H2,1-2H3,(H,20,21)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9816 kcal/mol

Physical Properties
Molecular Weight: 396.499 g/mol	logS: -6.96561	SlogP: 3.82404	Reactive groups: 0

Topological Properties
Globularity: 0.00272039	Sterimol/B1: 2.38438	Sterimol/B2: 2.51232	Sterimol/B3: 2.51521
Sterimol/B4: 7.32433	Sterimol/L: 23.727

Surface and Volume Properties
Accessible surface: 676.923	Positive charged surface: 379.006	Negative charged surface: 297.917	Volume: 349.375
Hydrophobic surface: 502.131	Hydrophilic surface: 174.792

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.