NCID-ZINC05758126

MMsINC code: MMs02494438

• Type: Neutral
• Formula: C₁₈H₂₈N₄O₄S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NNC(=O)C(N)CC(C)C)c1ccc(cc1)C
• InChI: InChI=1/C18H28N4O4S/c1-12(2)11-15(19)17(23)20-21-18(24)16-5-4-10-22(16)27(25,26)14-8-6-13(3)7-9-14/h6-9,12,15-16H,4-5,10-11,19H2,1-3H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=94.1899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.512 g/mol
• logS: -4.03258
• SlogP: 0.66892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0681131
• Sterimol/B1: 2.39232
• Sterimol/B2: 2.86832
• Sterimol/B3: 5.83072
• Sterimol/B4: 8.83018
• Sterimol/L: 18.5448

Surface and Volume Properties

• Accessible surface: 688.011
• Positive charged surface: 440.024
• Negative charged surface: 247.987
• Volume: 371.125
• Hydrophobic surface: 469.064
• Hydrophilic surface: 218.947

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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