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MMsINC code: MMs01281154

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S₂

SMILES:

s1c2ncnc(SCc3nc4cc(ccc4n3CC)C(O)=O)c2c(C)c1C

InChI:

InChI=1/C19H18N4O2S2/c1-4-23-14-6-5-12(19(24)25)7-13(14)22-15(23)8-26-17-16-10(2)11(3)27-18(16)21-9-20-17/h5-7,9H,4,8H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2661 kcal/mol

Physical Properties
Molecular Weight: 398.511 g/mol	logS: -6.56923	SlogP: 5.20104	Reactive groups: 0

Topological Properties
Globularity: 0.107932	Sterimol/B1: 2.4282	Sterimol/B2: 5.00152	Sterimol/B3: 5.1849
Sterimol/B4: 6.88254	Sterimol/L: 18.6108

Surface and Volume Properties
Accessible surface: 637.041	Positive charged surface: 371.789	Negative charged surface: 259.788	Volume: 356
Hydrophobic surface: 404.028	Hydrophilic surface: 233.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01281155
ENAMINE-ZINC02659400