IBS-ZINC04089208

MMsINC code: MMs01880009

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)C(O)=O)C
• InChI: InChI=1/C19H35N3O4S/c1-4-12(2)16(20)18(24)21-11-13-5-7-14(8-6-13)17(23)22-15(19(25)26)9-10-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13-,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=62.2248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.572 g/mol
• logS: -2.85123
• SlogP: 1.6049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506183
• Sterimol/B1: 2.96222
• Sterimol/B2: 4.13517
• Sterimol/B3: 4.4345
• Sterimol/B4: 8.86399
• Sterimol/L: 18.2614

Surface and Volume Properties

• Accessible surface: 721.584
• Positive charged surface: 496.46
• Negative charged surface: 225.124
• Volume: 398.75
• Hydrophobic surface: 447.711
• Hydrophilic surface: 273.873

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1