NCID-ZINC04557089

MMsINC code: MMs02391285

• Type: Neutral
• Formula: C₂₇H₃₅N₅O₇S
• SMILES: S(CCC(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=148.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.671 g/mol
• logS: -4.45846
• SlogP: -0.45566
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603446
• Sterimol/B1: 2.24318
• Sterimol/B2: 2.48185
• Sterimol/B3: 9.26723
• Sterimol/B4: 9.39395
• Sterimol/L: 25.6666

Surface and Volume Properties

• Accessible surface: 933.507
• Positive charged surface: 580.357
• Negative charged surface: 353.15
• Volume: 530
• Hydrophobic surface: 568.219
• Hydrophilic surface: 365.288

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0