PUBCHEM-ZINC04822986

MMsINC code: MMs03175328

• 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)=123.977 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: 0.114245
• Sterimol/B1: 3.89353
• Sterimol/B2: 4.05677
• Sterimol/B3: 5.16322
• Sterimol/B4: 8.23574
• Sterimol/L: 16.4818

Surface and Volume Properties

• Accessible surface: 658.337
• Positive charged surface: 420.268
• Negative charged surface: 238.069
• Volume: 373.375
• Hydrophobic surface: 330.239
• Hydrophilic surface: 328.098

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