ANALYTICONDISCOVERY-ZINC04222381

MMsINC code: MMs00030817

• Type: Neutral
• Formula: C₂₅H₃₃ClN₄O₅S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)NCCOC)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C25H33ClN4O5S/c1-24-6-4-18(32)25(2,13-31)17(24)12-16-21(15(24)11-20(33)28-8-9-35-3)29-23(36-16)30-22(34)14-5-7-27-19(26)10-14/h5,7,10,15,17-18,31-32H,4,6,8-9,11-13H2,1-3H3,(H,28,33)(H,29,30,34)/t15-,17+,18-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=204.363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.081 g/mol
• logS: -4.30336
• SlogP: 3.01197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541182
• Sterimol/B1: 2.45335
• Sterimol/B2: 4.86672
• Sterimol/B3: 7.70903
• Sterimol/B4: 8.99599
• Sterimol/L: 19

Surface and Volume Properties

• Accessible surface: 795.106
• Positive charged surface: 541.283
• Negative charged surface: 253.824
• Volume: 474.875
• Hydrophobic surface: 572.884
• Hydrophilic surface: 222.222

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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