NCID-ZINC04962323

MMsINC code: MMs02419001

• Type: Neutral
• Formula: C₁₇H₂₂ClN₃O₆S
• SMILES: Clc1cc(ccc1)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H22ClN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=76.5522 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: 0.0647589
• Sterimol/B1: 2.48441
• Sterimol/B2: 2.71273
• Sterimol/B3: 5.59794
• Sterimol/B4: 13.1628
• Sterimol/L: 18.0019

Surface and Volume Properties

• Accessible surface: 732.414
• Positive charged surface: 415.999
• Negative charged surface: 316.415
• Volume: 371.5
• Hydrophobic surface: 382.206
• Hydrophilic surface: 350.208

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