ENAMINE-ZINC02622834

MMsINC code: MMs01256562

• Type: Neutral
• Formula: C₁₈H₂₇BrN₂O₃S
• SMILES: Brc1ccc(S(=O)(=O)NC(C(C)C)C(=O)NC2CCC(CC2)C)cc1
• InChI: InChI=1/C18H27BrN2O3S/c1-12(2)17(18(22)20-15-8-4-13(3)5-9-15)21-25(23,24)16-10-6-14(19)7-11-16/h6-7,10-13,15,17,21H,4-5,8-9H2,1-3H3,(H,20,22)/t13-,15+,17-/m1/s1

Potential Energy
Epot(MMFF94)=39.0926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.395 g/mol
• logS: -5.20293
• SlogP: 3.4469
• Reactive groups: 0

Topological Properties

• Globularity: 0.152499
• Sterimol/B1: 3.24551
• Sterimol/B2: 3.4046
• Sterimol/B3: 5.5301
• Sterimol/B4: 7.82208
• Sterimol/L: 14.931

Surface and Volume Properties

• Accessible surface: 626.064
• Positive charged surface: 338.234
• Negative charged surface: 287.829
• Volume: 368.875
• Hydrophobic surface: 489.669
• Hydrophilic surface: 136.395

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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