COMGENEX-ZINC06690729

MMsINC code: MMs01186232

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₃S
• SMILES: s1cccc1C(=O)N1CCCC1c1nc2cc(ccc2n1CC1CC1)C(O)=O
• InChI: InChI=1/C21H21N3O3S/c25-20(18-4-2-10-28-18)23-9-1-3-17(23)19-22-15-11-14(21(26)27)7-8-16(15)24(19)12-13-5-6-13/h2,4,7-8,10-11,13,17H,1,3,5-6,9,12H2,(H,26,27)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=90.1893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.483 g/mol
• logS: -4.29561
• SlogP: 4.5452
• Reactive groups: 0

Topological Properties

• Globularity: 0.1614
• Sterimol/B1: 2.67056
• Sterimol/B2: 4.89314
• Sterimol/B3: 6.45565
• Sterimol/B4: 8.42612
• Sterimol/L: 15.5554

Surface and Volume Properties

• Accessible surface: 639.123
• Positive charged surface: 375.298
• Negative charged surface: 263.825
• Volume: 366.625
• Hydrophobic surface: 469.019
• Hydrophilic surface: 170.104

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0