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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(=O)[O-])=C(C1)C |
| InChI: | InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.1194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.387 g/mol | logS: -3.30385 | SlogP: -0.7943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166611 | Sterimol/B1: 3.01 | Sterimol/B2: 4.7541 | Sterimol/B3: 5.57217 | |||
| Sterimol/B4: 5.61161 | Sterimol/L: 13.5728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.165 | Positive charged surface: 269.672 | Negative charged surface: 258.046 | Volume: 308.5 | |||
| Hydrophobic surface: 319.605 | Hydrophilic surface: 242.56 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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