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| SMILES: | Clc1ccc(cc1S(=O)(=O)N(Cc1ccccc1)c1ccc(F)cc1)C(=O)NC1CCCc2c1c ccc2 |
| InChI: | InChI=1/C30H26ClFN2O3S/c31-27-18-13-23(30(35)33-28-12-6-10-22-9-4-5-11-26(22)28)19-29(27)38(36,37)34(20-21-7-2-1-3-8-21)25-16-14-24(32)15-17-25/h1-5,7-9,11,13-19,28H,6,10,12,20H2,(H,33,35)/t28-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.066 g/mol | logS: -8.73436 | SlogP: 7.04387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665665 | Sterimol/B1: 2.17604 | Sterimol/B2: 3.54202 | Sterimol/B3: 5.13383 | |||
| Sterimol/B4: 9.13753 | Sterimol/L: 18.9679 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.813 | Positive charged surface: 429.314 | Negative charged surface: 361.499 | Volume: 491.375 | |||
| Hydrophobic surface: 716.591 | Hydrophilic surface: 74.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.