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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+](CC=1NC(=O)c2c(N=1 )cccc2)CC |
| InChI: | InChI=1/C21H25N5O4S/c1-2-26(13-19-24-18-6-4-3-5-17(18)21(28)25-19)14-20(27)23-12-11-15-7-9-16(10-8-15)31(22,29)30/h3-10H,2,11-14H2,1H3,(H4,22,23,24,25,27,28,29,30) |
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Potential Energy Epot(MMFF94)=72.3063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.528 g/mol | logS: -4.6451 | SlogP: -0.30473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554259 | Sterimol/B1: 2.401 | Sterimol/B2: 2.9859 | Sterimol/B3: 6.0314 | |||
| Sterimol/B4: 8.28678 | Sterimol/L: 20.6124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.212 | Positive charged surface: 434.511 | Negative charged surface: 303.701 | Volume: 408.625 | |||
| Hydrophobic surface: 485.464 | Hydrophilic surface: 252.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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