NCID-ZINC01732006

MMsINC code: MMs02354766

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₅S
• SMILES: S(C)c1nc(nc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H23N7O5S/c1-28(10-12-9-23-17-16(24-12)19(34-2)27-21(22)26-17)13-5-3-11(4-6-13)18(31)25-14(20(32)33)7-8-15(29)30/h3-6,9,14H,7-8,10H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H2,22,23,26,27)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=99.617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.525 g/mol
• logS: -4.54901
• SlogP: 1.6745
• Reactive groups: 0

Topological Properties

• Globularity: 0.0794444
• Sterimol/B1: 2.50081
• Sterimol/B2: 4.05012
• Sterimol/B3: 5.67834
• Sterimol/B4: 9.35619
• Sterimol/L: 20.5221

Surface and Volume Properties

• Accessible surface: 770.984
• Positive charged surface: 490.865
• Negative charged surface: 280.119
• Volume: 424.25
• Hydrophobic surface: 361.7
• Hydrophilic surface: 409.284

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0