ANALYTICONDISCOVERY-ZINC03840838

MMsINC code: MMs00027671

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₄S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1NS(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1/C27H37N3O4S2/c1-7-14-30(6)25(32)17(3)20-12-13-27(5)15-21-23(18(4)22(27)24(20)31)28-26(35-21)29-36(33,34)19-10-8-16(2)9-11-19/h7-11,17-18,20,22,24,31H,1,12-15H2,2-6H3,(H,28,29)/t17-,18-,20-,22+,24-,27+/m0/s1

Potential Energy
Epot(MMFF94)=135.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.742 g/mol
• logS: -5.77252
• SlogP: 4.58579
• Reactive groups: 0

Topological Properties

• Globularity: 0.102726
• Sterimol/B1: 2.11321
• Sterimol/B2: 4.17685
• Sterimol/B3: 6.29017
• Sterimol/B4: 7.39428
• Sterimol/L: 21.7634

Surface and Volume Properties

• Accessible surface: 798.068
• Positive charged surface: 499.164
• Negative charged surface: 298.904
• Volume: 492.5
• Hydrophobic surface: 540.174
• Hydrophilic surface: 257.894

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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