CHEMDIV-ZINC06739026

MMsINC code: MMs01007410

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1cc(ccc1)C(=O)NCCCC)CS(=O)(=O)C2
• InChI: InChI=1/C16H21N3O3S2/c1-2-3-7-17-15(20)11-5-4-6-12(8-11)18-16-19-13-9-24(21,22)10-14(13)23-16/h4-6,8,13-14H,2-3,7,9-10H2,1H3,(H,17,20)(H,18,19)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=56.4549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.494 g/mol
• logS: -4.32876
• SlogP: 1.8968
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276684
• Sterimol/B1: 3.40268
• Sterimol/B2: 3.49963
• Sterimol/B3: 4.01944
• Sterimol/B4: 7.57576
• Sterimol/L: 18.1992

Surface and Volume Properties

• Accessible surface: 619.034
• Positive charged surface: 384.017
• Negative charged surface: 235.017
• Volume: 326
• Hydrophobic surface: 411.926
• Hydrophilic surface: 207.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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