ENAMINE-ZINC06880744

MMsINC code: MMs01709049

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(NC(=O)Nc1ccccc1)C
• InChI: InChI=1/C18H22N4O4S/c1-13(21-18(24)22-15-5-3-2-4-6-15)17(23)20-12-11-14-7-9-16(10-8-14)27(19,25)26/h2-10,13H,11-12H2,1H3,(H,20,23)(H2,19,25,26)(H2,21,22,24)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=36.9085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.464 g/mol
• logS: -3.98395
• SlogP: 1.20287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0350735
• Sterimol/B1: 1.969
• Sterimol/B2: 3.17212
• Sterimol/B3: 4.49107
• Sterimol/B4: 6.42751
• Sterimol/L: 23.3595

Surface and Volume Properties

• Accessible surface: 681.638
• Positive charged surface: 398.091
• Negative charged surface: 283.547
• Volume: 351.125
• Hydrophobic surface: 435.862
• Hydrophilic surface: 245.776

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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