ANALYTICONDISCOVERY-ZINC03841838

MMsINC code: MMs00028590

• Type: Neutral
• Formula: C₂₈H₄₀N₄O₄S
• SMILES: s1c2c(nc1NC(=O)CCCCC)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H40N4O4S/c1-4-5-6-9-23(35)31-26-32-25-19(13-24(36)30-16-18-8-7-12-29-15-18)27(2)11-10-22(34)28(3,17-33)21(27)14-20(25)37-26/h7-8,12,15,19,21-22,33-34H,4-6,9-11,13-14,16-17H2,1-3H3,(H,30,36)(H,31,32,35)/t19-,21+,22-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=186.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.718 g/mol
• logS: -4.86996
• SlogP: 4.44527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466604
• Sterimol/B1: 3.59952
• Sterimol/B2: 3.81249
• Sterimol/B3: 3.84047
• Sterimol/B4: 13.0528
• Sterimol/L: 21.079

Surface and Volume Properties

• Accessible surface: 842.252
• Positive charged surface: 628.225
• Negative charged surface: 214.027
• Volume: 505.25
• Hydrophobic surface: 601.449
• Hydrophilic surface: 240.803

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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