NCID-ZINC06003578

MMsINC code: MMs02515001

• Type: Neutral
• Formula: C₃₁H₃₀N₃O₅S₂+
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)ccc1)c1cc(NC(=O)C)ccc1
• InChI: InChI=1/C31H29N3O5S2/c1-23(35)32-24-11-9-13-26(21-24)41(38,39)27-14-10-12-25(22-27)33-31(37)28-15-3-4-16-29(28)40-30(36)17-5-8-20-34-18-6-2-7-19-34/h2-4,6-7,9-16,18-19,21-22H,5,8,17,20H2,1H3,(H-,32,33,35,37)/p+1

Potential Energy
Epot(MMFF94)=154.93 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.729 g/mol
• logS: -7.62886
• SlogP: 5.7732
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478897
• Sterimol/B1: 2.70197
• Sterimol/B2: 2.72274
• Sterimol/B3: 6.09206
• Sterimol/B4: 13.7494
• Sterimol/L: 22.784

Surface and Volume Properties

• Accessible surface: 933.886
• Positive charged surface: 535.122
• Negative charged surface: 398.764
• Volume: 540.75
• Hydrophobic surface: 721.227
• Hydrophilic surface: 212.659

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0