ENAMINE-ZINC03325633

MMsINC code: MMs01372958

• Type: Neutral
• Formula: C₁₉H₂₁ClN₂O₃S
• SMILES: Clc1cc(NC(=O)C2N(S(=O)(=O)c3ccccc3)CCCC2)ccc1C
• InChI: InChI=1/C19H21ClN2O3S/c1-14-10-11-15(13-17(14)20)21-19(23)18-9-5-6-12-22(18)26(24,25)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3,(H,21,23)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=94.1551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.907 g/mol
• logS: -4.94378
• SlogP: 3.83032
• Reactive groups: 0

Topological Properties

• Globularity: 0.11582
• Sterimol/B1: 4.00594
• Sterimol/B2: 4.84376
• Sterimol/B3: 5.15545
• Sterimol/B4: 5.99082
• Sterimol/L: 15.152

Surface and Volume Properties

• Accessible surface: 588.477
• Positive charged surface: 333.815
• Negative charged surface: 254.663
• Volume: 348.75
• Hydrophobic surface: 523.18
• Hydrophilic surface: 65.297

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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