CHEMDIV-ZINC02939053

MMsINC code: MMs00894387

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₃S
• SMILES: S(=O)(=O)(NC(CC)C(=O)NC1CCCC(C)C1C)c1ccc(cc1)C
• InChI: InChI=1/C19H30N2O3S/c1-5-17(19(22)20-18-8-6-7-14(3)15(18)4)21-25(23,24)16-11-9-13(2)10-12-16/h9-12,14-15,17-18,21H,5-8H2,1-4H3,(H,20,22)/t14-,15-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=48.4132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.526 g/mol
• logS: -4.58646
• SlogP: 2.99282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0978629
• Sterimol/B1: 2.4021
• Sterimol/B2: 3.57256
• Sterimol/B3: 5.90913
• Sterimol/B4: 7.19964
• Sterimol/L: 17.2614

Surface and Volume Properties

• Accessible surface: 618.161
• Positive charged surface: 393.841
• Negative charged surface: 224.32
• Volume: 359
• Hydrophobic surface: 465.73
• Hydrophilic surface: 152.431

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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