CHEMDIV-ZINC06875154

MMsINC code: MMs01050594

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₄S
• SMILES: S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)Nc1nccc(c1)C)C
• InChI: InChI=1/C19H21N3O4S/c1-13-7-9-20-17(11-13)21-18(23)16(8-10-27(2,25)26)22-12-14-5-3-4-6-15(14)19(22)24/h3-7,9,11,16H,8,10,12H2,1-2H3,(H,20,21,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=84.6085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.46 g/mol
• logS: -3.38383
• SlogP: 2.05422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742035
• Sterimol/B1: 3.76431
• Sterimol/B2: 4.08833
• Sterimol/B3: 5.56759
• Sterimol/B4: 6.93751
• Sterimol/L: 17.0049

Surface and Volume Properties

• Accessible surface: 647.115
• Positive charged surface: 387.86
• Negative charged surface: 259.255
• Volume: 349.625
• Hydrophobic surface: 507.925
• Hydrophilic surface: 139.19

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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