NCID-ZINC04962335

MMsINC code: MMs02419018

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=79.0781 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: 0.0766083
• Sterimol/B1: 2.4253
• Sterimol/B2: 2.73137
• Sterimol/B3: 4.68728
• Sterimol/B4: 13.3005
• Sterimol/L: 16.8954

Surface and Volume Properties

• Accessible surface: 723.995
• Positive charged surface: 416.281
• Negative charged surface: 307.714
• Volume: 370.875
• Hydrophobic surface: 374.481
• Hydrophilic surface: 349.514

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