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ENAMINE-ZINC03308345 |
MMsINC code: MMs01362465 |
Type: Neutral Formula: C16H21N3S
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Potential Energy Epot(MMFF94)=85.057 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 287.431 g/mol | logS: -5.2093 | SlogP: 3.42542 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.176101 | Sterimol/B1: 3.93176 | Sterimol/B2: 4.31778 | Sterimol/B3: 4.40283 | |||
Sterimol/B4: 5.81704 | Sterimol/L: 13.5479 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 505.987 | Positive charged surface: 303.859 | Negative charged surface: 202.128 | Volume: 286.25 | |||
Hydrophobic surface: 373.464 | Hydrophilic surface: 132.523 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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