MMsINC Database Search


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MMsINC code: MMs00236817

Type: Neutral
Formula: C₁₉H₁₇N₅OS₂

SMILES:

s1c(C)c(nc1NC(=O)CSc1ncc(cc1)-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H17N5OS2/c1-11-12(2)27-19(21-11)24-16(25)10-26-17-8-7-13(9-20-17)18-22-14-5-3-4-6-15(14)23-18/h3-9H,10H2,1-2H3,(H,22,23)(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8253 kcal/mol

Physical Properties
Molecular Weight: 395.511 g/mol	logS: -6.65934	SlogP: 4.42904	Reactive groups: 0

Topological Properties
Globularity: 0.00263586	Sterimol/B1: 2.51216	Sterimol/B2: 2.51295	Sterimol/B3: 3.49816
Sterimol/B4: 5.81389	Sterimol/L: 23.137

Surface and Volume Properties
Accessible surface: 675.077	Positive charged surface: 394.303	Negative charged surface: 280.775	Volume: 361.375
Hydrophobic surface: 532.898	Hydrophilic surface: 142.179

Pharmacophoric Properties
Hydrogen bond donors: 3	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.