NCID-ZINC04962396

MMsINC code: MMs02419102

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆S
• SMILES: S(Cc1cc(ccc1)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H25N3O6S/c1-11-3-2-4-12(7-11)9-28-10-14(17(25)20-8-16(23)24)21-15(22)6-5-13(19)18(26)27/h2-4,7,13-14H,5-6,8-10,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=76.4896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.479 g/mol
• logS: -2.93611
• SlogP: 0.37232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619936
• Sterimol/B1: 2.18716
• Sterimol/B2: 3.74265
• Sterimol/B3: 5.19146
• Sterimol/B4: 12.6421
• Sterimol/L: 17.2591

Surface and Volume Properties

• Accessible surface: 736.813
• Positive charged surface: 469.772
• Negative charged surface: 267.041
• Volume: 374.125
• Hydrophobic surface: 387.946
• Hydrophilic surface: 348.867

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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