ANALYTICONDISCOVERY-ZINC03840837

MMsINC code: MMs00027670

• 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)=107.734 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: 0.080124
• Sterimol/B1: 1.969
• Sterimol/B2: 4.3321
• Sterimol/B3: 4.7676
• Sterimol/B4: 8.71101
• Sterimol/L: 20.9206

Surface and Volume Properties

• Accessible surface: 800.06
• Positive charged surface: 509.697
• Negative charged surface: 290.363
• Volume: 498
• Hydrophobic surface: 555.492
• Hydrophilic surface: 244.568

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