NCID-ZINC04962397

MMsINC code: MMs02419104

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=79.3076 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: 0.0752231
• Sterimol/B1: 2.29622
• Sterimol/B2: 5.0771
• Sterimol/B3: 5.86858
• Sterimol/B4: 11.063
• Sterimol/L: 18.1784

Surface and Volume Properties

• Accessible surface: 731.776
• Positive charged surface: 459.166
• Negative charged surface: 272.61
• Volume: 371.5
• Hydrophobic surface: 381.785
• Hydrophilic surface: 349.991

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