PUBCHEM-ZINC05759496

MMsINC code: MMs03373356

• Type: Neutral
• Formula: C₁₅H₂₂N₄O₃S
• SMILES: S(CC1OC(n2c3c(nc2)c(ncc3)N)C(O)C1O)CC(C)C
• InChI: InChI=1/C15H22N4O3S/c1-8(2)5-23-6-10-12(20)13(21)15(22-10)19-7-18-11-9(19)3-4-17-14(11)16/h3-4,7-8,10,12-13,15,20-21H,5-6H2,1-2H3,(H2,16,17)/t10-,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=89.0505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.432 g/mol
• logS: -1.96235
• SlogP: 1.1174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570703
• Sterimol/B1: 2.09578
• Sterimol/B2: 4.43996
• Sterimol/B3: 4.91356
• Sterimol/B4: 6.15806
• Sterimol/L: 17.2998

Surface and Volume Properties

• Accessible surface: 596.892
• Positive charged surface: 445.168
• Negative charged surface: 151.724
• Volume: 316.125
• Hydrophobic surface: 339.314
• Hydrophilic surface: 257.578

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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