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PUBCHEM-ZINC06160592 |
MMsINC code: MMs03571854 |
Type: Neutral Formula: C16H19N5O2S
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Potential Energy Epot(MMFF94)=127.277 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 345.427 g/mol | logS: -3.00138 | SlogP: 1.09297 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.169318 | Sterimol/B1: 2.49275 | Sterimol/B2: 4.22019 | Sterimol/B3: 4.47819 | |||
Sterimol/B4: 5.10201 | Sterimol/L: 14.9976 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 516.513 | Positive charged surface: 345.475 | Negative charged surface: 171.038 | Volume: 311.375 | |||
Hydrophobic surface: 301.999 | Hydrophilic surface: 214.514 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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 |
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