NCID-ZINC04962329

MMsINC code: MMs02419008

• Type: Neutral
• Formula: C₁₇H₂₂ClN₃O₆S
• SMILES: Clc1ccccc1CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H22ClN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=76.0741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.897 g/mol
• logS: -3.19648
• SlogP: 0.7173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779869
• Sterimol/B1: 2.41537
• Sterimol/B2: 3.48159
• Sterimol/B3: 5.88256
• Sterimol/B4: 12.4716
• Sterimol/L: 16.7432

Surface and Volume Properties

• Accessible surface: 726.571
• Positive charged surface: 424.307
• Negative charged surface: 302.264
• Volume: 374.375
• Hydrophobic surface: 379.989
• Hydrophilic surface: 346.582

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0