CHEMDIV-ZINC04790873

MMsINC code: MMs00955995

• Type: Neutral
• Formula: C₂₉H₃₅FN₄O₄S
• SMILES: S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C29H35FN4O4S/c1-20-8-7-12-25(21(20)2)31-28(35)19-33-18-27(22-9-3-4-10-23(22)29(33)36)39(37,38)34-16-14-32(15-17-34)26-13-6-5-11-24(26)30/h3-6,9-11,13,18,20-21,25H,7-8,12,14-17,19H2,1-2H3,(H,31,35)/t20-,21-,25-/m1/s1

Potential Energy
Epot(MMFF94)=199.78 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.687 g/mol
• logS: -6.29585
• SlogP: 3.6728
• Reactive groups: 0

Topological Properties

• Globularity: 0.076025
• Sterimol/B1: 2.21724
• Sterimol/B2: 4.04276
• Sterimol/B3: 6.77568
• Sterimol/B4: 9.57004
• Sterimol/L: 19.76

Surface and Volume Properties

• Accessible surface: 835.081
• Positive charged surface: 528.978
• Negative charged surface: 306.103
• Volume: 509.25
• Hydrophobic surface: 670.741
• Hydrophilic surface: 164.34

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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