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MMsINC code: MMs03704180

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

s1c(C(=O)C=2C(N(Cc3cccnc3)C(=O)C=2O)c2oc(cc2)C)c(nc1C)C

InChI:

InChI=1/C21H19N3O4S/c1-11-6-7-15(28-11)17-16(18(25)20-12(2)23-13(3)29-20)19(26)21(27)24(17)10-14-5-4-8-22-9-14/h4-9,17,26H,10H2,1-3H3/t17-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.195 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -3.76555	SlogP: 4.19676	Reactive groups: 1

Topological Properties
Globularity: 0.162641	Sterimol/B1: 2.11915	Sterimol/B2: 4.40484	Sterimol/B3: 4.83484
Sterimol/B4: 8.18512	Sterimol/L: 16.4028

Surface and Volume Properties
Accessible surface: 626.234	Positive charged surface: 388.356	Negative charged surface: 237.878	Volume: 371.375
Hydrophobic surface: 495.459	Hydrophilic surface: 130.775

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

MMs03704182
PUBCHEM-ZINC06393229