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MMsINC code: MMs01554895

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S₂

SMILES:

s1c2c(N=C(NC2=O)CSC2=Nc3c(cccc3)C(=O)N2CCCC)cc1

InChI:

InChI=1/C19H18N4O2S2/c1-2-3-9-23-18(25)12-6-4-5-7-13(12)21-19(23)27-11-15-20-14-8-10-26-16(14)17(24)22-15/h4-8,10H,2-3,9,11H2,1H3,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5318 kcal/mol

Physical Properties
Molecular Weight: 398.511 g/mol	logS: -6.58508	SlogP: 4.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0386115	Sterimol/B1: 2.17144	Sterimol/B2: 2.46945	Sterimol/B3: 4.36427
Sterimol/B4: 10.9682	Sterimol/L: 17.4395

Surface and Volume Properties
Accessible surface: 650.246	Positive charged surface: 371.474	Negative charged surface: 278.772	Volume: 354
Hydrophobic surface: 486.36	Hydrophilic surface: 163.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.