CHEMDIV-ZINC06875301

MMsINC code: MMs01050720

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄S
• SMILES: S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCN1CCCC1)C
• InChI: InChI=1/C19H27N3O4S/c1-27(25,26)13-8-17(18(23)20-9-12-21-10-4-5-11-21)22-14-15-6-2-3-7-16(15)19(22)24/h2-3,6-7,17H,4-5,8-14H2,1H3,(H,20,23)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=75.5878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.508 g/mol
• logS: -2.4832
• SlogP: 0.9241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568668
• Sterimol/B1: 2.42921
• Sterimol/B2: 3.51692
• Sterimol/B3: 4.25241
• Sterimol/B4: 10.0867
• Sterimol/L: 18.0272

Surface and Volume Properties

• Accessible surface: 687.374
• Positive charged surface: 451.751
• Negative charged surface: 235.623
• Volume: 370.25
• Hydrophobic surface: 555.906
• Hydrophilic surface: 131.468

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