IBS-ZINC02030982

MMsINC code: MMs01780933

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₅S
• SMILES: S(Cc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
• InChI: InChI=1/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25)/t10-,12-,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=98.3901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.42 g/mol
• logS: -4.00577
• SlogP: 0.552
• Reactive groups: 0

Topological Properties

• Globularity: 0.135687
• Sterimol/B1: 3.79922
• Sterimol/B2: 4.5351
• Sterimol/B3: 5.66403
• Sterimol/B4: 7.14428
• Sterimol/L: 16.1316

Surface and Volume Properties

• Accessible surface: 622.71
• Positive charged surface: 411.084
• Negative charged surface: 211.626
• Volume: 337
• Hydrophobic surface: 331.994
• Hydrophilic surface: 290.716

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