ENAMINE-ZINC03214663

MMsINC code: MMs01309054

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N(C(=O)NC(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(cc1)C)C
• InChI: InChI=1/C20H27N3O4S/c1-12-3-5-17(6-4-12)23(28(2,26)27)20(25)22-19(24)21-18-15-8-13-7-14(10-15)11-16(18)9-13/h3-6,13-16,18H,7-11H2,1-2H3,(H2,21,22,24,25)/t13-,14+,15-,16+,18-

Potential Energy
Epot(MMFF94)=28.5362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.519 g/mol
• logS: -4.94878
• SlogP: 3.00492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0539483
• Sterimol/B1: 2.59577
• Sterimol/B2: 3.66604
• Sterimol/B3: 4.18223
• Sterimol/B4: 7.27004
• Sterimol/L: 18.6566

Surface and Volume Properties

• Accessible surface: 641.183
• Positive charged surface: 408.121
• Negative charged surface: 233.063
• Volume: 368.875
• Hydrophobic surface: 525.441
• Hydrophilic surface: 115.742

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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