OTAVA-ZINC01252276

MMsINC code: MMs02559808

• Type: Neutral
• Formula: C₂₃H₂₁ClN₂O₅S₂
• SMILES: Clc1ccccc1\C=C/1\SC(=O)N(CC(=O)Nc2sc3c(CCCC3)c2C(OCC)=O)C\1=O
• InChI: InChI=1/C23H21ClN2O5S2/c1-2-31-22(29)19-14-8-4-6-10-16(14)32-20(19)25-18(27)12-26-21(28)17(33-23(26)30)11-13-7-3-5-9-15(13)24/h3,5,7,9,11H,2,4,6,8,10,12H2,1H3,(H,25,27)/b17-11-

Potential Energy
Epot(MMFF94)=104.912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.015 g/mol
• logS: -7.47815
• SlogP: 5.13194
• Reactive groups: 0

Topological Properties

• Globularity: 0.053935
• Sterimol/B1: 2.43801
• Sterimol/B2: 3.87085
• Sterimol/B3: 6.42852
• Sterimol/B4: 10.3461
• Sterimol/L: 20.4816

Surface and Volume Properties

• Accessible surface: 768.566
• Positive charged surface: 420.166
• Negative charged surface: 348.4
• Volume: 432.875
• Hydrophobic surface: 575.935
• Hydrophilic surface: 192.631

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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