IBS-ZINC02100901

MMsINC code: MMs01785024

• Type: Neutral
• Formula: C₂₁H₂₁N₅O₅S
• SMILES: S(Cc1c2c(ccc1)cccc2)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C21H21N5O5S/c22-20-24-17-14(18(30)25-20)23-21(26(17)19-16(29)15(28)13(8-27)31-19)32-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13,15-16,19,27-29H,8-9H2,(H3,22,24,25,30)/t13-,15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=97.9424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.495 g/mol
• logS: -5.93458
• SlogP: 0.9916
• Reactive groups: 0

Topological Properties

• Globularity: 0.154447
• Sterimol/B1: 2.72516
• Sterimol/B2: 5.32334
• Sterimol/B3: 7.14034
• Sterimol/B4: 7.62348
• Sterimol/L: 17.1749

Surface and Volume Properties

• Accessible surface: 708.111
• Positive charged surface: 445.75
• Negative charged surface: 252.706
• Volume: 394.5
• Hydrophobic surface: 372.854
• Hydrophilic surface: 335.257

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 0