MMsINC Database Search


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MMsINC code: MMs00399922

Type: Neutral
Formula: C₁₉H₁₈N₆OS₂

SMILES:

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

InChI:

InChI=1/C19H18N6OS2/c1-3-16-24-25-19(28-16)23-15(26)10-27-17-7-5-12(9-20-17)18-21-13-6-4-11(2)8-14(13)22-18/h4-9H,3,10H2,1-2H3,(H,21,22)(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2663 kcal/mol

Physical Properties
Molecular Weight: 410.526 g/mol	logS: -7.16738	SlogP: 4.07799	Reactive groups: 0

Topological Properties
Globularity: 0.00601235	Sterimol/B1: 2.05478	Sterimol/B2: 3.53617	Sterimol/B3: 3.57666
Sterimol/B4: 6.32148	Sterimol/L: 24.7447

Surface and Volume Properties
Accessible surface: 700.965	Positive charged surface: 416.067	Negative charged surface: 284.898	Volume: 366.75
Hydrophobic surface: 501.88	Hydrophilic surface: 199.085

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.