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| SMILES: | s1c2c(cc1)C(N(CC2)C(=O)CN(CC=C)C(=O)NCC)c1ccccc1 |
| InChI: | InChI=1/C21H25N3O2S/c1-3-12-23(21(26)22-4-2)15-19(25)24-13-10-18-17(11-14-27-18)20(24)16-8-6-5-7-9-16/h3,5-9,11,14,20H,1,4,10,12-13,15H2,2H3,(H,22,26)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.9534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.516 g/mol | logS: -3.9147 | SlogP: 3.53517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.182961 | Sterimol/B1: 3.39777 | Sterimol/B2: 3.98628 | Sterimol/B3: 5.8681 | |||
| Sterimol/B4: 7.79651 | Sterimol/L: 15.9036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.042 | Positive charged surface: 414.957 | Negative charged surface: 233.085 | Volume: 375.375 | |||
| Hydrophobic surface: 537.312 | Hydrophilic surface: 110.73 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.