ENAMINE-ZINC03534399

MMsINC code: MMs01495496

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₃S
• SMILES: s1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCCNC(=O)C
• InChI: InChI=1/C18H21N3O3S/c1-13(22)19-9-10-20-17(23)15(12-14-6-3-2-4-7-14)21-18(24)16-8-5-11-25-16/h2-8,11,15H,9-10,12H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=70.8702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.45 g/mol
• logS: -3.51955
• SlogP: 1.34147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361662
• Sterimol/B1: 3.01546
• Sterimol/B2: 3.96728
• Sterimol/B3: 5.73432
• Sterimol/B4: 7.27204
• Sterimol/L: 17.6891

Surface and Volume Properties

• Accessible surface: 639.526
• Positive charged surface: 368.827
• Negative charged surface: 270.699
• Volume: 340.5
• Hydrophobic surface: 525.958
• Hydrophilic surface: 113.568

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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