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MMsINC code: MMs03663899

Type: Neutral
Formula: C₂₀H₁₇N₃O₄S

SMILES:

s1c(C(=O)C=2C(N(Cc3cccnc3)C(=O)C=2O)c2occc2)c(nc1C)C

InChI:

InChI=1/C20H17N3O4S/c1-11-19(28-12(2)22-11)17(24)15-16(14-6-4-8-27-14)23(20(26)18(15)25)10-13-5-3-7-21-9-13/h3-9,16,25H,10H2,1-2H3/t16-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9864 kcal/mol

Physical Properties
Molecular Weight: 395.439 g/mol	logS: -3.45216	SlogP: 3.88834	Reactive groups: 1

Topological Properties
Globularity: 0.172256	Sterimol/B1: 2.29989	Sterimol/B2: 4.17846	Sterimol/B3: 6.43063
Sterimol/B4: 6.62595	Sterimol/L: 16.3147

Surface and Volume Properties
Accessible surface: 601.079	Positive charged surface: 371.328	Negative charged surface: 229.751	Volume: 350.625
Hydrophobic surface: 461.967	Hydrophilic surface: 139.112

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

MMs03663900
PUBCHEM-ZINC06295168