IBS-ZINC05177492

MMsINC code: MMs01927581

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₄S
• SMILES: S=C1NC(=O)/C(=C/NC(Cc2c3c([nH]c2)cccc3)C(O)=O)/C(=O)N1C
• InChI: InChI=1/C17H16N4O4S/c1-21-15(23)11(14(22)20-17(21)26)8-19-13(16(24)25)6-9-7-18-12-5-3-2-4-10(9)12/h2-5,7-8,13,18-19H,6H2,1H3,(H,24,25)(H,20,22,26)/b11-8+/t13-/m1/s1

Potential Energy
Epot(MMFF94)=57.4662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.405 g/mol
• logS: -3.83929
• SlogP: 0.51017
• Reactive groups: 0

Topological Properties

• Globularity: 0.150149
• Sterimol/B1: 2.43625
• Sterimol/B2: 4.1823
• Sterimol/B3: 5.67453
• Sterimol/B4: 7.47489
• Sterimol/L: 15.7119

Surface and Volume Properties

• Accessible surface: 595.393
• Positive charged surface: 338.89
• Negative charged surface: 252.281
• Volume: 321
• Hydrophobic surface: 303.758
• Hydrophilic surface: 291.635

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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