PHARMEK-ZINC01778896

MMsINC code: MMs02621913

• Type: Neutral
• Formula: C₂₉H₂₉ClN₄O₅S
• SMILES: ClC1C2C(CC1Sc1ccccc1[N+](=O)[O-])C(Nc1c2cc(cc1)C(=O)N(CC)CC)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C29H29ClN4O5S/c1-3-32(4-2)29(35)18-11-14-22-20(15-18)26-21(28(31-22)17-9-12-19(13-10-17)33(36)37)16-25(27(26)30)40-24-8-6-5-7-23(24)34(38)39/h5-15,21,25-28,31H,3-4,16H2,1-2H3/t21-,25-,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=225.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.093 g/mol
• logS: -9.29065
• SlogP: 7.539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805593
• Sterimol/B1: 3.10454
• Sterimol/B2: 5.0997
• Sterimol/B3: 5.10552
• Sterimol/B4: 9.7938
• Sterimol/L: 19.5572

Surface and Volume Properties

• Accessible surface: 816.493
• Positive charged surface: 405.778
• Negative charged surface: 410.715
• Volume: 506.625
• Hydrophobic surface: 526.768
• Hydrophilic surface: 289.725

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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