ANALYTICONDISCOVERY-ZINC03841159

MMsINC code: MMs00027975

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₃S
• SMILES: S(C)c1cc(NC(=O)NC2CC3N(CC2)C(=O)C(NC3=O)Cc2c3c([nH]c2)cccc3)ccc1
• InChI: InChI=1/C25H27N5O3S/c1-34-18-6-4-5-16(12-18)27-25(33)28-17-9-10-30-22(13-17)23(31)29-21(24(30)32)11-15-14-26-20-8-3-2-7-19(15)20/h2-8,12,14,17,21-22,26H,9-11,13H2,1H3,(H,29,31)(H2,27,28,33)/t17-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=119.323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.589 g/mol
• logS: -5.50923
• SlogP: 3.11197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492963
• Sterimol/B1: 2.47383
• Sterimol/B2: 3.11502
• Sterimol/B3: 5.74557
• Sterimol/B4: 6.92138
• Sterimol/L: 23.3534

Surface and Volume Properties

• Accessible surface: 763.745
• Positive charged surface: 451.171
• Negative charged surface: 308.504
• Volume: 439.5
• Hydrophobic surface: 527.212
• Hydrophilic surface: 236.533

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 0