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| SMILES: | S=C(N(Cc1cc2c(nc1O)cc(cc2)C)CC1OCCC1)NC(C)c1ccccc1 |
| InChI: | InChI=1/C25H29N3O2S/c1-17-10-11-20-14-21(24(29)27-23(20)13-17)15-28(16-22-9-6-12-30-22)25(31)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18,22H,6,9,12,15-16H2,1-2H3,(H,26,31)(H,27,29)/t18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=97.823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.592 g/mol | logS: -6.52172 | SlogP: 5.22742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152033 | Sterimol/B1: 3.21958 | Sterimol/B2: 5.76598 | Sterimol/B3: 6.16717 | |||
| Sterimol/B4: 7.40904 | Sterimol/L: 16.2302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.612 | Positive charged surface: 454.801 | Negative charged surface: 271.37 | Volume: 431.25 | |||
| Hydrophobic surface: 586.912 | Hydrophilic surface: 144.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.