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| SMILES: | S=C(NCc1nc2cc(ccc2n1CC1OCCC1)C(=O)[O-])NCC |
| InChI: | InChI=1/C17H22N4O3S/c1-2-18-17(25)19-9-15-20-13-8-11(16(22)23)5-6-14(13)21(15)10-12-4-3-7-24-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,22,23)(H2,18,19,25)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.4857 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.446 g/mol | logS: -3.98648 | SlogP: 1.0956 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.111698 | Sterimol/B1: 2.26044 | Sterimol/B2: 4.42539 | Sterimol/B3: 6.29446 | |||
| Sterimol/B4: 6.34005 | Sterimol/L: 16.9223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.736 | Positive charged surface: 358.943 | Negative charged surface: 234.793 | Volume: 336.125 | |||
| Hydrophobic surface: 366.065 | Hydrophilic surface: 227.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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