FDA-ZINC03830260

MMsINC code: MMs01726036

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₆S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCNC1=O)c1ccccc1
• InChI: InChI=1/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=128.566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.499 g/mol
• logS: -3.70331
• SlogP: 0.1897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0711683
• Sterimol/B1: 2.2892
• Sterimol/B2: 3.83383
• Sterimol/B3: 5.93424
• Sterimol/B4: 7.83914
• Sterimol/L: 18.6439

Surface and Volume Properties

• Accessible surface: 712.375
• Positive charged surface: 400.799
• Negative charged surface: 288.11
• Volume: 398
• Hydrophobic surface: 375.85
• Hydrophilic surface: 336.525

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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