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| SMILES: | S=C(NC1C2OCC(Nc3nc(ccn3)-c3ccc(cc3)-c3ccccc3)C2OC1)Nc1cc(ccc 1)C(OC)=O |
| InChI: | InChI=1/C31H29N5O4S/c1-38-29(37)22-8-5-9-23(16-22)33-31(41)36-26-18-40-27-25(17-39-28(26)27)35-30-32-15-14-24(34-30)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,25-28H,17-18H2,1H3,(H,32,34,35)(H2,33,36,41)/t25-,26-,27+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=180.307 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 567.67 g/mol | logS: -9.52648 | SlogP: 4.5305 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0133191 | Sterimol/B1: 2.54066 | Sterimol/B2: 4.56767 | Sterimol/B3: 5.43036 | |||
| Sterimol/B4: 7.13641 | Sterimol/L: 29.7991 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 922.557 | Positive charged surface: 584.99 | Negative charged surface: 320.974 | Volume: 526.75 | |||
| Hydrophobic surface: 732.265 | Hydrophilic surface: 190.292 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.