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| SMILES: | S=C(NCC)N1CCCC1c1nc2cc(ccc2n1CC1CC1)C(=O)[O-] |
| InChI: | InChI=1/C19H24N4O2S/c1-2-20-19(26)22-9-3-4-16(22)17-21-14-10-13(18(24)25)7-8-15(14)23(17)11-12-5-6-12/h7-8,10,12,16H,2-6,9,11H2,1H3,(H,20,26)(H,24,25)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.3205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.485 g/mol | logS: -4.6035 | SlogP: 2.203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187898 | Sterimol/B1: 3.57474 | Sterimol/B2: 5.74987 | Sterimol/B3: 6.02827 | |||
| Sterimol/B4: 7.51443 | Sterimol/L: 14.4041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.263 | Positive charged surface: 384.936 | Negative charged surface: 250.327 | Volume: 358.5 | |||
| Hydrophobic surface: 414.57 | Hydrophilic surface: 220.693 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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