CHEMDIV-ZINC06739094

MMsINC code: MMs01007478

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1cc(ccc1)C(=O)NC1CCCCCCC1)CS(=O)(=O)C2
• InChI: InChI=1/C20H27N3O3S2/c24-19(21-15-8-4-2-1-3-5-9-15)14-7-6-10-16(11-14)22-20-23-17-12-28(25,26)13-18(17)27-20/h6-7,10-11,15,17-18H,1-5,8-9,12-13H2,(H,21,24)(H,22,23)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=127.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.586 g/mol
• logS: -5.78614
• SlogP: 3.2096
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663473
• Sterimol/B1: 2.44965
• Sterimol/B2: 3.18061
• Sterimol/B3: 4.8519
• Sterimol/B4: 9.545
• Sterimol/L: 16.9341

Surface and Volume Properties

• Accessible surface: 665.026
• Positive charged surface: 418.282
• Negative charged surface: 246.744
• Volume: 378
• Hydrophobic surface: 495.987
• Hydrophilic surface: 169.039

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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