ANALYTICONDISCOVERY-ZINC04147167

MMsINC code: MMs00028942

• Type: Neutral
• Formula: C₂₉H₄₃N₅O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1NCCc1ncccc1)C)C
• InChI: InChI=1/C29H43N5O3S/c1-19(27(36)31-12-13-34-14-16-37-17-15-34)22-7-9-29(3)18-23-25(20(2)24(29)26(22)35)33-28(38-23)32-11-8-21-6-4-5-10-30-21/h4-6,10,19-20,22,24,26,35H,7-9,11-18H2,1-3H3,(H,31,36)(H,32,33)/t19-,20-,22-,24+,26-,29-/m0/s1

Potential Energy
Epot(MMFF94)=141.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.761 g/mol
• logS: -3.9565
• SlogP: 3.33014
• Reactive groups: 0

Topological Properties

• Globularity: 0.0218077
• Sterimol/B1: 2.10636
• Sterimol/B2: 3.00401
• Sterimol/B3: 4.58746
• Sterimol/B4: 7.52704
• Sterimol/L: 28.5638

Surface and Volume Properties

• Accessible surface: 889.197
• Positive charged surface: 674.138
• Negative charged surface: 215.059
• Volume: 528.5
• Hydrophobic surface: 716.309
• Hydrophilic surface: 172.888

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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