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| SMILES: | S=C(NC1CC1)NCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-] |
| InChI: | InChI=1/C17H20N4O2S/c22-16(23)11-3-6-14-13(7-11)20-15(21(14)9-10-1-2-10)8-18-17(24)19-12-4-5-12/h3,6-7,10,12H,1-2,4-5,8-9H2,(H,22,23)(H2,18,19,24)/p-1 |
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Potential Energy Epot(MMFF94)=34.5107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.431 g/mol | logS: -4.14534 | SlogP: 1.4691 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0368362 | Sterimol/B1: 2.90773 | Sterimol/B2: 3.39621 | Sterimol/B3: 5.31871 | |||
| Sterimol/B4: 8.04066 | Sterimol/L: 16.4404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.115 | Positive charged surface: 352.209 | Negative charged surface: 258.906 | Volume: 329.125 | |||
| Hydrophobic surface: 343.563 | Hydrophilic surface: 267.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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