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MMsINC code: MMs00667658

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S₂

SMILES:

s1c(nnc1N1C(C(C(=O)c2sccc2)=C(O)C1=O)c1ccccc1)C(C)C

InChI:

InChI=1/C20H17N3O3S2/c1-11(2)18-21-22-20(28-18)23-15(12-7-4-3-5-8-12)14(17(25)19(23)26)16(24)13-9-6-10-27-13/h3-11,15,25H,1-2H3/t15-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9131 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -5.82717	SlogP: 4.6014	Reactive groups: 1

Topological Properties
Globularity: 0.164	Sterimol/B1: 4.34324	Sterimol/B2: 4.74165	Sterimol/B3: 5.52932
Sterimol/B4: 6.03173	Sterimol/L: 17.1061

Surface and Volume Properties
Accessible surface: 652.579	Positive charged surface: 328.238	Negative charged surface: 324.341	Volume: 365
Hydrophobic surface: 480.57	Hydrophilic surface: 172.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00667660
CHEMBRIDGE-ZINC01132862