CHEMDIV-ZINC06739172

MMsINC code: MMs01007552

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1cc(ccc1C)C(=O)NCC=C)CS(=O)(=O)C2
• InChI: InChI=1/C16H19N3O3S2/c1-3-6-17-15(20)11-5-4-10(2)12(7-11)18-16-19-13-8-24(21,22)9-14(13)23-16/h3-5,7,13-14H,1,6,8-9H2,2H3,(H,17,20)(H,18,19)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=72.4674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.478 g/mol
• logS: -3.94126
• SlogP: 1.59112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328226
• Sterimol/B1: 2.07422
• Sterimol/B2: 3.00911
• Sterimol/B3: 3.29207
• Sterimol/B4: 9.56583
• Sterimol/L: 17.4844

Surface and Volume Properties

• Accessible surface: 605.945
• Positive charged surface: 340.158
• Negative charged surface: 265.787
• Volume: 323.5
• Hydrophobic surface: 371.012
• Hydrophilic surface: 234.933

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