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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.3067 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: 0.0706549 | Sterimol/B1: 2.29077 | Sterimol/B2: 4.97509 | Sterimol/B3: 5.04024 | |||
| Sterimol/B4: 5.71442 | Sterimol/L: 16.5032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.996 | Positive charged surface: 354.184 | Negative charged surface: 228.214 | Volume: 340.25 | |||
| Hydrophobic surface: 422.927 | Hydrophilic surface: 167.069 | |||||
| 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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