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| SMILES: | s1c2CCCc2c2c1ncnc2NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C20H18N4O2S/c25-20(26)15(8-11-9-21-14-6-2-1-4-12(11)14)24-18-17-13-5-3-7-16(13)27-19(17)23-10-22-18/h1-2,4,6,9-10,15,21H,3,5,7-8H2,(H,25,26)(H,22,23,24)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.8464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.448 g/mol | logS: -5.60954 | SlogP: 2.43431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.221062 | Sterimol/B1: 2.097 | Sterimol/B2: 3.41878 | Sterimol/B3: 6.67117 | |||
| Sterimol/B4: 9.18465 | Sterimol/L: 13.4084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.189 | Positive charged surface: 343.096 | Negative charged surface: 213.609 | Volume: 340.5 | |||
| Hydrophobic surface: 394.174 | Hydrophilic surface: 168.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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