ANALYTICONDISCOVERY-ZINC04200993

MMsINC code: MMs00029708

• Type: Neutral
• Formula: C₂₇H₂₉N₇O₄S
• SMILES: S(C)c1cc(NC(=O)NC2CCN(C(=O)c3nccnc3)C2C(=O)NC(Cc2ccccc2)C(=O)N)ccc1
• InChI: InChI=1/C27H29N7O4S/c1-39-19-9-5-8-18(15-19)31-27(38)33-20-10-13-34(26(37)22-16-29-11-12-30-22)23(20)25(36)32-21(24(28)35)14-17-6-3-2-4-7-17/h2-9,11-12,15-16,20-21,23H,10,13-14H2,1H3,(H2,28,35)(H,32,36)(H2,31,33,38)/t20-,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=157.875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.64 g/mol
• logS: -4.55182
• SlogP: 1.81607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727105
• Sterimol/B1: 3.22446
• Sterimol/B2: 4.4349
• Sterimol/B3: 5.63169
• Sterimol/B4: 8.44201
• Sterimol/L: 21.6232

Surface and Volume Properties

• Accessible surface: 792.305
• Positive charged surface: 519.329
• Negative charged surface: 272.976
• Volume: 501.25
• Hydrophobic surface: 555.448
• Hydrophilic surface: 236.857

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0