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| SMILES: | s1c2c(N=C(SCc3cc(ccc3C)C)N(CCCC(=O)NCCc3ccc(S(=O)([O-])=[NH] )cc3)C2=O)cc1 |
| InChI: | InChI=1/C27H30N4O4S3/c1-18-5-6-19(2)21(16-18)17-37-27-30-23-12-15-36-25(23)26(33)31(27)14-3-4-24(32)29-13-11-20-7-9-22(10-8-20)38(28,34)35/h5-10,12,15-16H,3-4,11,13-14,17H2,1-2H3,(H3,28,29,32,34,35)/p-1 |
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Potential Energy Epot(MMFF94)=44.321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 569.751 g/mol | logS: -7.99234 | SlogP: 5.11871 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0514936 | Sterimol/B1: 2.1997 | Sterimol/B2: 2.41988 | Sterimol/B3: 6.50552 | |||
| Sterimol/B4: 13.4445 | Sterimol/L: 22.6845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 918.433 | Positive charged surface: 491.083 | Negative charged surface: 427.349 | Volume: 518.5 | |||
| Hydrophobic surface: 702.179 | Hydrophilic surface: 216.254 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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