PUBCHEM-ZINC06908416

MMsINC code: MMs03898698

• Type: Neutral
• Formula: C₂₀H₂₃N₃OS₂
• SMILES: s1c2CCCCc2cc1C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2
• InChI: InChI=1/C20H23N3OS2/c1-25-11-10-16(19-21-14-7-3-4-8-15(14)22-19)23-20(24)18-12-13-6-2-5-9-17(13)26-18/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=42.6052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.556 g/mol
• logS: -5.63956
• SlogP: 4.82284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677576
• Sterimol/B1: 2.38704
• Sterimol/B2: 3.23218
• Sterimol/B3: 4.56253
• Sterimol/B4: 10.7246
• Sterimol/L: 17.86

Surface and Volume Properties

• Accessible surface: 676.5
• Positive charged surface: 419.806
• Negative charged surface: 256.694
• Volume: 364.625
• Hydrophobic surface: 569.396
• Hydrophilic surface: 107.104

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1