NCID-ZINC05850746

MMsINC code: MMs02507808

• Type: Neutral
• Formula: C₁₇H₂₁ClN₄O₈S
• SMILES: Clc1ccc(N(O)C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)cc1
• InChI: InChI=1/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=106.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.894 g/mol
• logS: -3.28436
• SlogP: 0.2665
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487498
• Sterimol/B1: 2.99591
• Sterimol/B2: 3.94315
• Sterimol/B3: 4.81665
• Sterimol/B4: 11.0987
• Sterimol/L: 21.5652

Surface and Volume Properties

• Accessible surface: 763.895
• Positive charged surface: 410.507
• Negative charged surface: 353.388
• Volume: 393.25
• Hydrophobic surface: 356.098
• Hydrophilic surface: 407.797

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0