ENAMINE-ZINC03398603

MMsINC code: MMs01418621

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₄S₃
• SMILES: s1c2CC(CCc2c(C(=O)N)c1NC(=O)CSc1nc2cc(S(=O)(=O)N)ccc2n1CCCC)C
• InChI: InChI=1/C23H29N5O4S3/c1-3-4-9-28-17-8-6-14(35(25,31)32)11-16(17)26-23(28)33-12-19(29)27-22-20(21(24)30)15-7-5-13(2)10-18(15)34-22/h6,8,11,13H,3-5,7,9-10,12H2,1-2H3,(H2,24,30)(H,27,29)(H2,25,31,32)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=44.3494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.714 g/mol
• logS: -8.41013
• SlogP: 3.76614
• Reactive groups: 0

Topological Properties

• Globularity: 0.0237131
• Sterimol/B1: 2.51173
• Sterimol/B2: 2.53551
• Sterimol/B3: 4.36671
• Sterimol/B4: 12.2376
• Sterimol/L: 22.4106

Surface and Volume Properties

• Accessible surface: 842.306
• Positive charged surface: 534.132
• Negative charged surface: 308.175
• Volume: 469
• Hydrophobic surface: 487.944
• Hydrophilic surface: 354.362

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0