IFLAB-ZINC04554350

MMsINC code: MMs02059105

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₄S
• SMILES: S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCC(C)C)c1cc(ccc1C)C
• InChI: InChI=1/C21H33N3O4S/c1-15(2)14-23-21(26)20(25)22-11-10-18-7-5-6-12-24(18)29(27,28)19-13-16(3)8-9-17(19)4/h8-9,13,15,18H,5-7,10-12,14H2,1-4H3,(H,22,25)(H,23,26)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=96.8757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.578 g/mol
• logS: -3.96464
• SlogP: 2.12514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619131
• Sterimol/B1: 2.50254
• Sterimol/B2: 3.67999
• Sterimol/B3: 4.61583
• Sterimol/B4: 9.08754
• Sterimol/L: 18.4802

Surface and Volume Properties

• Accessible surface: 686.863
• Positive charged surface: 460.88
• Negative charged surface: 225.984
• Volume: 403.5
• Hydrophobic surface: 517.054
• Hydrophilic surface: 169.809

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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