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| SMILES: | S(=O)([O-])(=[NH])c1cc(C(=O)NCC2CC[NH+](C2)CC)c(OC)cc1 |
| InChI: | InChI=1/C15H23N3O4S/c1-3-18-7-6-11(10-18)9-17-15(19)13-8-12(23(16,20)21)4-5-14(13)22-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,16,17,19,20,21)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.1076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.432 g/mol | logS: -2.46004 | SlogP: -0.6787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0627472 | Sterimol/B1: 2.6974 | Sterimol/B2: 4.58246 | Sterimol/B3: 5.23754 | |||
| Sterimol/B4: 6.40419 | Sterimol/L: 16.2191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.129 | Positive charged surface: 405.986 | Negative charged surface: 188.144 | Volume: 317.5 | |||
| Hydrophobic surface: 395.887 | Hydrophilic surface: 198.242 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 1 | |||
| 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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