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| SMILES: | s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4[NH2+]CCC4)C3)C2=O)cc 1 |
| InChI: | InChI=1/C22H24N4O3S/c27-20(18-2-1-7-23-18)24-15-5-8-26-19(11-15)21(28)25-17-4-3-13(10-16(17)22(26)29)14-6-9-30-12-14/h3-4,6,9-10,12,15,18-19,23H,1-2,5,7-8,11H2,(H,24,27)(H,25,28)/p+1/t15-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.8989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.533 g/mol | logS: -4.87596 | SlogP: 1.1824 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0432171 | Sterimol/B1: 3.55215 | Sterimol/B2: 3.65351 | Sterimol/B3: 3.90346 | |||
| Sterimol/B4: 6.26229 | Sterimol/L: 21.1076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.355 | Positive charged surface: 434.106 | Negative charged surface: 248.249 | Volume: 393.25 | |||
| Hydrophobic surface: 509.771 | Hydrophilic surface: 172.584 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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