ANALYTICONDISCOVERY-ZINC04222382

MMsINC code: MMs00030818

• Type: Neutral
• Formula: C₂₆H₃₄ClN₅O₅S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)NCCNC(=O)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H34ClN5O5S/c1-14(34)28-8-9-30-21(36)11-16-22-17(12-18-25(16,2)6-4-19(35)26(18,3)13-33)38-24(31-22)32-23(37)15-5-7-29-20(27)10-15/h5,7,10,16,18-19,33,35H,4,6,8-9,11-13H2,1-3H3,(H,28,34)(H,30,36)(H,31,32,37)/t16-,18+,19-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=196.085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.107 g/mol
• logS: -4.34065
• SlogP: 2.50167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441788
• Sterimol/B1: 2.34217
• Sterimol/B2: 3.39264
• Sterimol/B3: 3.93582
• Sterimol/B4: 13.5374
• Sterimol/L: 18.6834

Surface and Volume Properties

• Accessible surface: 836.247
• Positive charged surface: 531.631
• Negative charged surface: 304.616
• Volume: 497.625
• Hydrophobic surface: 559.864
• Hydrophilic surface: 276.383

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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