CHEMDIV-ZINC03063535

MMsINC code: MMs00909412

• Type: Neutral
• Formula: C₂₉H₃₂ClN₃O₄S
• SMILES: Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCCN(CCCC)C
• InChI: InChI=1/C29H32ClN3O4S/c1-3-4-16-32(2)17-8-15-31-28(34)22-13-14-27-25(19-22)33(20-21-9-7-10-23(30)18-21)29(35)24-11-5-6-12-26(24)38(27,36)37/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,31,34)

Potential Energy
Epot(MMFF94)=126.28 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.111 g/mol
• logS: -7.36011
• SlogP: 5.4514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428498
• Sterimol/B1: 3.90424
• Sterimol/B2: 4.78868
• Sterimol/B3: 6.12202
• Sterimol/B4: 7.24634
• Sterimol/L: 24.3734

Surface and Volume Properties

• Accessible surface: 869.416
• Positive charged surface: 520.257
• Negative charged surface: 349.158
• Volume: 511
• Hydrophobic surface: 735.25
• Hydrophilic surface: 134.166

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0