IBS-ZINC04087696

MMsINC code: MMs01879857

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C(N)CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H35N3O4S/c1-12(2)10-15(20)18(24)21-11-13-4-6-14(7-5-13)17(23)22-16(19(25)26)8-9-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=62.486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.572 g/mol
• logS: -3.16468
• SlogP: 1.6049
• Reactive groups: 0

Topological Properties

• Globularity: 0.100716
• Sterimol/B1: 2.17883
• Sterimol/B2: 4.51568
• Sterimol/B3: 6.63029
• Sterimol/B4: 8.60755
• Sterimol/L: 18.6408

Surface and Volume Properties

• Accessible surface: 733.909
• Positive charged surface: 505.186
• Negative charged surface: 228.723
• Volume: 397.75
• Hydrophobic surface: 452.214
• Hydrophilic surface: 281.695

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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