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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C14H21N3O5S/c1-3-9(2)12(13(18)19)17-14(20)16-8-10-4-6-11(7-5-10)23(15,21)22/h4-7,9,12H,3,8H2,1-2H3,(H5,15,16,17,18,19,20,21,22)/p-2/t9-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=15.6111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.388 g/mol | logS: -3.12549 | SlogP: -0.1116 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0865198 | Sterimol/B1: 2.26435 | Sterimol/B2: 3.75222 | Sterimol/B3: 4.60779 | |||
| Sterimol/B4: 6.99233 | Sterimol/L: 17.3017 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.006 | Positive charged surface: 302.196 | Negative charged surface: 282.811 | Volume: 303.125 | |||
| Hydrophobic surface: 312.489 | Hydrophilic surface: 272.517 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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