CHEMDIV-ZINC04933602

MMsINC code: MMs00970377

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCC(C)C1C)C)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C20H29N3O4S/c1-13-5-4-6-17(14(13)2)21-20(25)12-23(3)28(26,27)16-8-9-18-15(11-16)7-10-19(24)22-18/h8-9,11,13-14,17H,4-7,10,12H2,1-3H3,(H,21,25)(H,22,24)/t13-,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=52.4202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.535 g/mol
• logS: -3.92702
• SlogP: 2.13267
• Reactive groups: 0

Topological Properties

• Globularity: 0.126914
• Sterimol/B1: 4.3058
• Sterimol/B2: 4.36274
• Sterimol/B3: 5.60279
• Sterimol/B4: 7.21281
• Sterimol/L: 14.5303

Surface and Volume Properties

• Accessible surface: 605.024
• Positive charged surface: 408.012
• Negative charged surface: 197.012
• Volume: 382.125
• Hydrophobic surface: 420.897
• Hydrophilic surface: 184.127

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1