NCID-ZINC05608050

MMsINC code: MMs02480251

• Type: Neutral
• Formula: C₂₃H₃₅N₅O₄S
• SMILES: S(Cc1ccccc1)CC(N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N
• InChI: InChI=1/C23H35N5O4S/c1-15(2)11-18(21(30)26-12-20(25)29)27-22(31)19-9-6-10-28(19)23(32)17(24)14-33-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14,24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=145.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.63 g/mol
• logS: -4.84376
• SlogP: 0.6369
• Reactive groups: 0

Topological Properties

• Globularity: 0.0345018
• Sterimol/B1: 3.17114
• Sterimol/B2: 3.45755
• Sterimol/B3: 4.17587
• Sterimol/B4: 9.13492
• Sterimol/L: 23.0368

Surface and Volume Properties

• Accessible surface: 807.67
• Positive charged surface: 541.72
• Negative charged surface: 265.95
• Volume: 461.375
• Hydrophobic surface: 508.059
• Hydrophilic surface: 299.611

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0