SIAL-ZINC04517204

MMsINC code: MMs03916312

• Type: Ionized
• Formula: C₂₅H₂₅N₄O₅S-
• SMILES: S(=O)(=O)(NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
• InChI: InChI=1/C25H26N4O5S/c1-29(2)22-11-5-9-19-18(22)8-6-12-23(19)35(33,34)27-15-24(30)28-21(25(31)32)13-16-14-26-20-10-4-3-7-17(16)20/h3-12,14,21,26-27H,13,15H2,1-2H3,(H,28,30)(H,31,32)/p-1/t21-/m1/s1

Potential Energy
Epot(MMFF94)=87.1419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.564 g/mol
• logS: -5.57628
• SlogP: 1.14277
• Reactive groups: 0

Topological Properties

• Globularity: 0.116637
• Sterimol/B1: 4.1285
• Sterimol/B2: 4.35864
• Sterimol/B3: 5.77534
• Sterimol/B4: 7.43187
• Sterimol/L: 19.4605

Surface and Volume Properties

• Accessible surface: 773.663
• Positive charged surface: 456.094
• Negative charged surface: 306.595
• Volume: 451
• Hydrophobic surface: 549.973
• Hydrophilic surface: 223.69

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0