IBS-ZINC02410668

MMsINC code: MMs01855095

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₄S₃
• SMILES: s1c2CC(CCc2c(C(=O)NC2CCS(=O)(=O)C2)c1NC(=O)c1sccc1)C
• InChI: InChI=1/C19H22N2O4S3/c1-11-4-5-13-15(9-11)27-19(21-17(22)14-3-2-7-26-14)16(13)18(23)20-12-6-8-28(24,25)10-12/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,20,23)(H,21,22)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=61.2339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.593 g/mol
• logS: -5.33849
• SlogP: 3.10354
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455087
• Sterimol/B1: 3.14244
• Sterimol/B2: 3.85731
• Sterimol/B3: 6.47812
• Sterimol/B4: 7.65562
• Sterimol/L: 16.4667

Surface and Volume Properties

• Accessible surface: 662.525
• Positive charged surface: 360.844
• Negative charged surface: 301.682
• Volume: 375.125
• Hydrophobic surface: 496.201
• Hydrophilic surface: 166.324

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