NCID-ZINC05374087

MMsINC code: MMs02456895

• Type: Neutral
• Formula: C₂₂H₂₈N₈O₆S
• SMILES: S=C(NCC)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C22H28N8O6S/c1-2-24-22(37)30-13(10-26-17-16(30)19(34)29-21(23)28-17)9-25-12-5-3-11(4-6-12)18(33)27-14(20(35)36)7-8-15(31)32/h3-6,13-14,25H,2,7-10H2,1H3,(H,24,37)(H,27,33)(H,31,32)(H,35,36)(H4,23,26,28,29,34)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=167.09 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.582 g/mol
• logS: -4.45079
• SlogP: -1.0719
• Reactive groups: 0

Topological Properties

• Globularity: 0.127531
• Sterimol/B1: 2.34005
• Sterimol/B2: 4.61727
• Sterimol/B3: 5.78265
• Sterimol/B4: 11.7768
• Sterimol/L: 18.5858

Surface and Volume Properties

• Accessible surface: 802.397
• Positive charged surface: 514.181
• Negative charged surface: 288.216
• Volume: 459
• Hydrophobic surface: 331.473
• Hydrophilic surface: 470.924

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0