ANALYTICONDISCOVERY-ZINC04222387

MMsINC code: MMs00030822

• Type: Neutral
• Formula: C₂₈H₃₇ClN₄O₄S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)N1CCC(CC1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H37ClN4O4S/c1-16-6-10-33(11-7-16)23(36)13-18-24-19(14-20-27(18,2)8-4-21(35)28(20,3)15-34)38-26(31-24)32-25(37)17-5-9-30-22(29)12-17/h5,9,12,16,18,20-21,34-35H,4,6-8,10-11,13-15H2,1-3H3,(H,31,32,37)/t18-,20+,21-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=201.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.147 g/mol
• logS: -5.3241
• SlogP: 4.50787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654308
• Sterimol/B1: 2.0679
• Sterimol/B2: 3.52508
• Sterimol/B3: 3.78324
• Sterimol/B4: 14.8617
• Sterimol/L: 18.8778

Surface and Volume Properties

• Accessible surface: 811.931
• Positive charged surface: 536.63
• Negative charged surface: 275.301
• Volume: 506.125
• Hydrophobic surface: 593.525
• Hydrophilic surface: 218.406

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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