ANALYTICONDISCOVERY-ZINC04222380

MMsINC code: MMs00030815

• Type: Neutral
• Formula: C₂₈H₃₈ClN₅O₅S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H38ClN5O5S/c1-27-5-3-21(36)28(2,16-35)20(27)15-19-24(18(27)14-23(37)31-7-8-34-9-11-39-12-10-34)32-26(40-19)33-25(38)17-4-6-30-22(29)13-17/h4,6,13,18,20-21,35-36H,3,5,7-12,14-16H2,1-2H3,(H,31,37)(H,32,33,38)/t18-,20+,21-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=229.398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.161 g/mol
• logS: -4.35009
• SlogP: 2.69777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0401965
• Sterimol/B1: 2.25766
• Sterimol/B2: 5.07346
• Sterimol/B3: 5.67892
• Sterimol/B4: 10.482
• Sterimol/L: 18.8937

Surface and Volume Properties

• Accessible surface: 841.847
• Positive charged surface: 589.037
• Negative charged surface: 252.811
• Volume: 527.625
• Hydrophobic surface: 609.645
• Hydrophilic surface: 232.202

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0