MMsINC Database Search


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MMsINC code: MMs00399944

Type: Neutral
Formula: C₁₉H₁₇N₅OS₂

SMILES:

s1cc(nc1NC(=O)CSc1ncc(cc1)-c1[nH]c2cc(ccc2n1)C)C

InChI:

InChI=1/C19H17N5OS2/c1-11-3-5-14-15(7-11)23-18(22-14)13-4-6-17(20-8-13)26-10-16(25)24-19-21-12(2)9-27-19/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)=68.257 kcal/mol

Physical Properties
Molecular Weight: 395.511 g/mol	logS: -6.81987	SlogP: 4.42904	Reactive groups: 0

Topological Properties
Globularity: 0.00266362	Sterimol/B1: 2.37357	Sterimol/B2: 2.37921	Sterimol/B3: 2.51232
Sterimol/B4: 7.58726	Sterimol/L: 23.2953

Surface and Volume Properties
Accessible surface: 680.206	Positive charged surface: 398.35	Negative charged surface: 281.857	Volume: 358
Hydrophobic surface: 529.608	Hydrophilic surface: 150.598

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.