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| SMILES: | S(=O)(=O)(NC1=CC=C2N(CC3CC2C[NH+](C3)Cc2c3c(n(c2)C)cccc3)C1= O)c1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C29H31N5O4S/c1-19(35)30-23-7-9-24(10-8-23)39(37,38)31-26-11-12-27-21-13-20(15-34(27)29(26)36)14-33(17-21)18-22-16-32(2)28-6-4-3-5-25(22)28/h3-12,16,20-21,31H,13-15,17-18H2,1-2H3,(H,30,35)/p+1/t20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.0809 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.672 g/mol | logS: -4.94804 | SlogP: 2.3854 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.085283 | Sterimol/B1: 4.12932 | Sterimol/B2: 4.73244 | Sterimol/B3: 5.49179 | |||
| Sterimol/B4: 7.44933 | Sterimol/L: 20.3334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.314 | Positive charged surface: 522.396 | Negative charged surface: 245.892 | Volume: 512 | |||
| Hydrophobic surface: 623.634 | Hydrophilic surface: 146.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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