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MMsINC code: MMs02913508

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S=C1NC(=O)C(=Cc2cc(n(c2C)-c2ccc(cc2C)C(O)=O)C)C(=O)N1

InChI:

InChI=1/C19H17N3O4S/c1-9-6-12(18(25)26)4-5-15(9)22-10(2)7-13(11(22)3)8-14-16(23)20-19(27)21-17(14)24/h4-8H,1-3H3,(H,25,26)(H2,20,21,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.997 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -4.98212	SlogP: 2.01506	Reactive groups: 0

Topological Properties
Globularity: 0.112277	Sterimol/B1: 2.33095	Sterimol/B2: 2.91124	Sterimol/B3: 5.73748
Sterimol/B4: 5.7865	Sterimol/L: 18.7868

Surface and Volume Properties
Accessible surface: 609.882	Positive charged surface: 330.467	Negative charged surface: 279.415	Volume: 342.25
Hydrophobic surface: 306.878	Hydrophilic surface: 303.004

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02913509
PUBCHEM-ZINC02736178