PUBCHEM-ZINC04822992

MMsINC code: MMs03175330

• Type: Neutral
• Formula: C₁₈H₂₀N₆O₃S₂
• SMILES: S(Cc1ccccc1)C(=S)NC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
• InChI: InChI=1/C18H20N6O3S2/c19-15-13-16(21-8-20-15)24(9-22-13)17-14(26)12(11(6-25)27-17)23-18(28)29-7-10-4-2-1-3-5-10/h1-5,8-9,11-12,14,17,25-26H,6-7H2,(H,23,28)(H2,19,20,21)/t11-,12+,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=130.425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.529 g/mol
• logS: -5.38849
• SlogP: 1.1975
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303891
• Sterimol/B1: 2.61901
• Sterimol/B2: 4.01616
• Sterimol/B3: 4.88612
• Sterimol/B4: 6.30603
• Sterimol/L: 21.5301

Surface and Volume Properties

• Accessible surface: 669.033
• Positive charged surface: 419.827
• Negative charged surface: 249.206
• Volume: 373.25
• Hydrophobic surface: 329.237
• Hydrophilic surface: 339.796

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1