IFLAB-ZINC05251243

MMsINC code: MMs02082939

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)Nc1ccccc1CC
• InChI: InChI=1/C18H21N3O4S/c1-2-14-5-3-4-6-16(14)21-18(23)17(22)20-12-11-13-7-9-15(10-8-13)26(19,24)25/h3-10H,2,11-12H2,1H3,(H,20,22)(H,21,23)(H2,19,24,25)

Potential Energy
Epot(MMFF94)=61.4356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.449 g/mol
• logS: -4.49121
• SlogP: 1.19374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0282296
• Sterimol/B1: 2.54206
• Sterimol/B2: 2.86558
• Sterimol/B3: 4.39976
• Sterimol/B4: 7.46104
• Sterimol/L: 20.9996

Surface and Volume Properties

• Accessible surface: 648.415
• Positive charged surface: 373.309
• Negative charged surface: 275.106
• Volume: 340.5
• Hydrophobic surface: 409.664
• Hydrophilic surface: 238.751

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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