ANALYTICONDISCOVERY-ZINC04277977

MMsINC code: MMs00035492

• Type: Neutral
• Formula: C₂₅H₃₀N₆O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)NC(C)C
• InChI: InChI=1/C25H30N6O4S/c1-15(2)28-25(35)30-9-10-31(24(34)21-8-5-11-36-21)20(14-30)23(33)29-19(22(26)32)12-16-13-27-18-7-4-3-6-17(16)18/h3-8,11,13,15,19-20,27H,9-10,12,14H2,1-2H3,(H2,26,32)(H,28,35)(H,29,33)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=151.753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.619 g/mol
• logS: -4.51315
• SlogP: 1.68657
• Reactive groups: 0

Topological Properties

• Globularity: 0.107422
• Sterimol/B1: 4.44796
• Sterimol/B2: 4.46044
• Sterimol/B3: 6.15253
• Sterimol/B4: 8.14353
• Sterimol/L: 19.0997

Surface and Volume Properties

• Accessible surface: 771.175
• Positive charged surface: 483.586
• Negative charged surface: 284.402
• Volume: 467.875
• Hydrophobic surface: 537.7
• Hydrophilic surface: 233.475

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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