ANALYTICONDISCOVERY-ZINC03840971

MMsINC code: MMs00027792

• Type: Neutral
• Formula: C₂₅H₃₄N₄O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NC3CC3)C)C(c2nc1NC(=O)c1n(ccc1)C)C)C
• InChI: InChI=1/C25H34N4O3S/c1-13(22(31)26-15-7-8-15)16-9-10-25(3)12-18-20(14(2)19(25)21(16)30)27-24(33-18)28-23(32)17-6-5-11-29(17)4/h5-6,11,13-16,19,21,30H,7-10,12H2,1-4H3,(H,26,31)(H,27,28,32)/t13-,14-,16-,19+,21-,25+/m0/s1

Potential Energy
Epot(MMFF94)=138.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.638 g/mol
• logS: -4.25904
• SlogP: 4.06077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758825
• Sterimol/B1: 2.12682
• Sterimol/B2: 3.04997
• Sterimol/B3: 5.15612
• Sterimol/B4: 9.32987
• Sterimol/L: 21.4586

Surface and Volume Properties

• Accessible surface: 751.553
• Positive charged surface: 499.538
• Negative charged surface: 252.014
• Volume: 450.625
• Hydrophobic surface: 507.492
• Hydrophilic surface: 244.061

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0