FDA-ZINC03830402

MMsINC code: MMs01726217

• Type: Neutral
• Formula: C₁₈H₁₈N₆O₅S₂
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)CSc1n[nH]nc1
• InChI: InChI=1/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13+,17-/m1/s1

Potential Energy
Epot(MMFF94)=147.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.511 g/mol
• logS: -3.75739
• SlogP: 0.1365
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484506
• Sterimol/B1: 2.37377
• Sterimol/B2: 4.92909
• Sterimol/B3: 4.93488
• Sterimol/B4: 6.31139
• Sterimol/L: 18.7898

Surface and Volume Properties

• Accessible surface: 692.426
• Positive charged surface: 394.837
• Negative charged surface: 271.891
• Volume: 380.625
• Hydrophobic surface: 276.132
• Hydrophilic surface: 416.294

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0