IBS-ZINC02100116

MMsINC code: MMs01784769

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₅S
• SMILES: S(CCc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C18H21N5O5S/c19-17-21-14-11(15(27)22-17)20-18(29-7-6-9-4-2-1-3-5-9)23(14)16-13(26)12(25)10(8-24)28-16/h1-5,10,12-13,16,24-26H,6-8H2,(H3,19,21,22,27)/t10-,12-,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=79.0451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.462 g/mol
• logS: -4.11817
• SlogP: -0.38553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944473
• Sterimol/B1: 4.00156
• Sterimol/B2: 4.35507
• Sterimol/B3: 6.0997
• Sterimol/B4: 7.22029
• Sterimol/L: 16.5108

Surface and Volume Properties

• Accessible surface: 675.902
• Positive charged surface: 445.893
• Negative charged surface: 230.009
• Volume: 361.375
• Hydrophobic surface: 342.801
• Hydrophilic surface: 333.101

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: 1