BACHEM-ZINC02561121

MMsINC code: MMs00484196

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₃S
• SMILES: S(CCC(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C16H21N3O3S/c1-23-7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=69.2203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.428 g/mol
• logS: -2.76323
• SlogP: 1.36017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887326
• Sterimol/B1: 2.14294
• Sterimol/B2: 3.11799
• Sterimol/B3: 4.66857
• Sterimol/B4: 8.8113
• Sterimol/L: 17.0533

Surface and Volume Properties

• Accessible surface: 602.678
• Positive charged surface: 363.585
• Negative charged surface: 234.982
• Volume: 316.625
• Hydrophobic surface: 361.95
• Hydrophilic surface: 240.728

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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