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MMsINC code: MMs01185788

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1C(CC)C)C(O)=O

InChI:

InChI=1/C18H19N3O3S/c1-3-11(2)21-14-7-6-12(18(23)24)9-13(14)20-16(21)10-19-17(22)15-5-4-8-25-15/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1202 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.0767	SlogP: 4.0589	Reactive groups: 0

Topological Properties
Globularity: 0.122292	Sterimol/B1: 2.24303	Sterimol/B2: 3.46313	Sterimol/B3: 5.1733
Sterimol/B4: 8.6619	Sterimol/L: 17.8049

Surface and Volume Properties
Accessible surface: 601.096	Positive charged surface: 319.217	Negative charged surface: 281.879	Volume: 327.75
Hydrophobic surface: 390.373	Hydrophilic surface: 210.723

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01185789
COMGENEX-ZINC06690423