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IFLAB-ZINC04167053 |
MMsINC code: MMs02024580 |
Type: Ionized Formula: C18H20N3O3S-
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Potential Energy Epot(MMFF94)=20.9154 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 358.442 g/mol | logS: -3.39462 | SlogP: 1.42007 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.0355142 | Sterimol/B1: 3.43822 | Sterimol/B2: 3.73384 | Sterimol/B3: 4.31081 | |||
Sterimol/B4: 4.67943 | Sterimol/L: 19.687 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 613.026 | Positive charged surface: 402.868 | Negative charged surface: 210.158 | Volume: 332 | |||
Hydrophobic surface: 487.435 | Hydrophilic surface: 125.591 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 |
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