ANALYTICONDISCOVERY-ZINC04221722

MMsINC code: MMs00030091

• Type: Neutral
• Formula: C₁₈H₃₀N₄O₇S
• SMILES: S(CC(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(CC(C)C)C(=O)N)CC(O)=O
• InChI: InChI=1/C18H30N4O7S/c1-10(2)5-12(17(19)28)21-18(29)13-6-11(20-14(24)7-23)3-4-22(13)15(25)8-30-9-16(26)27/h10-13,23H,3-9H2,1-2H3,(H2,19,28)(H,20,24)(H,21,29)(H,26,27)/t11-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=144.864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.525 g/mol
• logS: -3.1778
• SlogP: -1.7115
• Reactive groups: 0

Topological Properties

• Globularity: 0.103142
• Sterimol/B1: 2.67987
• Sterimol/B2: 4.99109
• Sterimol/B3: 5.04715
• Sterimol/B4: 10.5283
• Sterimol/L: 17.1343

Surface and Volume Properties

• Accessible surface: 721.084
• Positive charged surface: 507.459
• Negative charged surface: 213.625
• Volume: 398.25
• Hydrophobic surface: 352.525
• Hydrophilic surface: 368.559

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0