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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)C(NC(=O)c1ccccc1)CCSC |
| InChI: | InChI=1/C19H23N3O4S2/c1-27-12-11-17(22-18(23)15-5-3-2-4-6-15)19(24)21-13-14-7-9-16(10-8-14)28(20,25)26/h2-10,17H,11-13H2,1H3,(H4,20,21,22,23,24,25,26)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.534 g/mol | logS: -4.91613 | SlogP: 2.0925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0585434 | Sterimol/B1: 2.52507 | Sterimol/B2: 3.88929 | Sterimol/B3: 4.55888 | |||
| Sterimol/B4: 10.5248 | Sterimol/L: 20.1606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.602 | Positive charged surface: 357.974 | Negative charged surface: 354.628 | Volume: 381 | |||
| Hydrophobic surface: 494.101 | Hydrophilic surface: 218.501 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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