PUBCHEM-ZINC03809801

MMsINC code: MMs03076886

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₄S₂
• SMILES: S1C2N(C(=O)C(NC(=O)C(S)Cc3ccccc3)CC1)C(CCC2)C(O)=O
• InChI: InChI=1/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=114.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.543 g/mol
• logS: -4.62073
• SlogP: 1.94097
• Reactive groups: 1

Topological Properties

• Globularity: 0.0759496
• Sterimol/B1: 3.57256
• Sterimol/B2: 4.11375
• Sterimol/B3: 4.15009
• Sterimol/B4: 6.37161
• Sterimol/L: 17.2719

Surface and Volume Properties

• Accessible surface: 640.089
• Positive charged surface: 394.252
• Negative charged surface: 245.837
• Volume: 366.25
• Hydrophobic surface: 453.049
• Hydrophilic surface: 187.04

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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