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PUBCHEM-ZINC03875980 |
MMsINC code: MMs03083161 |
Type: Ionized Formula: C21H21N2O5S-
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Potential Energy Epot(MMFF94)=108.247 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 413.474 g/mol | logS: -5.93406 | SlogP: 1.1491 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.109706 | Sterimol/B1: 2.49108 | Sterimol/B2: 3.83379 | Sterimol/B3: 5.28781 | |||
Sterimol/B4: 8.15388 | Sterimol/L: 16.8241 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 623.546 | Positive charged surface: 302.385 | Negative charged surface: 279.169 | Volume: 377.75 | |||
Hydrophobic surface: 409.256 | Hydrophilic surface: 214.29 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
Chiral centers: 3 | ||||||
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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