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| SMILES: | Clc1cc(ccc1Cl)CSc1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C17H16Cl2N5O5S/c18-7-2-1-6(3-8(7)19)5-30-17-21-10-13(22-16(20)23-14(10)28)24(17)15-12(27)11(26)9(4-25)29-15/h1-3,9,11-12,15,25-26H,4-5H2,(H3,20,22,23,28)/q-1/t9-,11-,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.7576 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.317 g/mol | logS: -5.5968 | SlogP: 1.5834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117598 | Sterimol/B1: 3.16102 | Sterimol/B2: 4.64779 | Sterimol/B3: 6.17233 | |||
| Sterimol/B4: 7.47553 | Sterimol/L: 18.2349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.781 | Positive charged surface: 343.682 | Negative charged surface: 331.1 | Volume: 372.75 | |||
| Hydrophobic surface: 366.242 | Hydrophilic surface: 308.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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