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MMsINC code: MMs01193731

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

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

InChI:

InChI=1/C17H17N3O3S/c1-10(2)20-13-6-5-11(17(22)23)8-12(13)19-15(20)9-18-16(21)14-4-3-7-24-14/h3-8,10H,9H2,1-2H3,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8728 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.87493	SlogP: 3.6688	Reactive groups: 0

Topological Properties
Globularity: 0.100901	Sterimol/B1: 2.46275	Sterimol/B2: 3.7128	Sterimol/B3: 4.54433
Sterimol/B4: 8.4233	Sterimol/L: 17.7067

Surface and Volume Properties
Accessible surface: 588.103	Positive charged surface: 307.343	Negative charged surface: 280.76	Volume: 313.25
Hydrophobic surface: 376.625	Hydrophilic surface: 211.478

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

MMs01193732
COMGENEX-ZINC06723057