IBS-ZINC04089614

MMsINC code: MMs01880136

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H35N3O4S/c1-12(2)10-16(19(25)26)22-17(23)14-6-4-13(5-7-14)11-21-18(24)15(20)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)=58.5025 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: 0.0420139
• Sterimol/B1: 2.78128
• Sterimol/B2: 3.56512
• Sterimol/B3: 3.97289
• Sterimol/B4: 9.59569
• Sterimol/L: 19.3164

Surface and Volume Properties

• Accessible surface: 742.02
• Positive charged surface: 513.181
• Negative charged surface: 228.839
• Volume: 395.375
• Hydrophobic surface: 455.924
• Hydrophilic surface: 286.096

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