SIAL-ZINC04534126

MMsINC code: MMs03919102

• Type: Neutral
• Formula: C₂₅H₃₉N₃O₆S
• SMILES: S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C25H39N3O6S/c1-16(2)14-19(22(30)27-20(23(31)32)15-17-10-8-7-9-11-17)26-21(29)18(12-13-35-6)28-24(33)34-25(3,4)5/h7-11,16,18-20H,12-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,33)(H,31,32)/t18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=111.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.668 g/mol
• logS: -5.74498
• SlogP: 2.97577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0785612
• Sterimol/B1: 2.46714
• Sterimol/B2: 3.28253
• Sterimol/B3: 7.11147
• Sterimol/B4: 9.83495
• Sterimol/L: 19.2648

Surface and Volume Properties

• Accessible surface: 836.354
• Positive charged surface: 530.31
• Negative charged surface: 306.044
• Volume: 496.375
• Hydrophobic surface: 549.351
• Hydrophilic surface: 287.003

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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