NANOSIN-ZINC04256787

MMsINC code: MMs02204958

• Type: Neutral
• Formula: C₂₉H₃₆N₆O₆S
• SMILES: S(CCC(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=132.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.709 g/mol
• logS: -5.09822
• SlogP: 0.44784
• Reactive groups: 0

Topological Properties

• Globularity: 0.134899
• Sterimol/B1: 2.41448
• Sterimol/B2: 4.86143
• Sterimol/B3: 5.34777
• Sterimol/B4: 13.4849
• Sterimol/L: 17.3987

Surface and Volume Properties

• Accessible surface: 954.44
• Positive charged surface: 564.782
• Negative charged surface: 385.476
• Volume: 553.25
• Hydrophobic surface: 579.97
• Hydrophilic surface: 374.47

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0