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| SMILES: | S=C1N(C2C3CC(O)C(OC3=O)C2N1Cc1c2c(n(c1)C)cccc2)c1ccc(OC)cc1 |
| InChI: | InChI=1/C25H25N3O4S/c1-26-12-14(17-5-3-4-6-19(17)26)13-27-22-21(18-11-20(29)23(22)32-24(18)30)28(25(27)33)15-7-9-16(31-2)10-8-15/h3-10,12,18,20-23,29H,11,13H2,1-2H3/t18-,20-,21-,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=125.804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.558 g/mol | logS: -5.51932 | SlogP: 3.463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125751 | Sterimol/B1: 2.15594 | Sterimol/B2: 3.8876 | Sterimol/B3: 4.85769 | |||
| Sterimol/B4: 10.4094 | Sterimol/L: 17.4056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.787 | Positive charged surface: 446.333 | Negative charged surface: 232.817 | Volume: 427.25 | |||
| Hydrophobic surface: 522.536 | Hydrophilic surface: 161.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.