ENAMINE-ZINC03339158

MMsINC code: MMs01382008

• Type: Neutral
• Formula: C₂₃H₂₃N₅O₄S
• SMILES: s1c2c(cc1)C1(NC(=O)N(CC(=O)NC=3C(=O)N(N(C)C=3C)c3ccccc3)C1=O)CCC2
• InChI: InChI=1/C23H23N5O4S/c1-14-19(20(30)28(26(14)2)15-7-4-3-5-8-15)24-18(29)13-27-21(31)23(25-22(27)32)11-6-9-17-16(23)10-12-33-17/h3-5,7-8,10,12H,6,9,11,13H2,1-2H3,(H,24,29)(H,25,32)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=127.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.534 g/mol
• logS: -4.82547
• SlogP: 2.38427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0521645
• Sterimol/B1: 2.01732
• Sterimol/B2: 2.93319
• Sterimol/B3: 4.55037
• Sterimol/B4: 9.51943
• Sterimol/L: 19.3125

Surface and Volume Properties

• Accessible surface: 722.159
• Positive charged surface: 421.335
• Negative charged surface: 300.824
• Volume: 417
• Hydrophobic surface: 572.462
• Hydrophilic surface: 149.697

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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