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| SMILES: | Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)[O-] |
| InChI: | InChI=1/C16H14ClNO3S/c17-11-7-3-1-5-9(11)14(19)18-15-13(16(20)21)10-6-2-4-8-12(10)22-15/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,20,21)/p-1 |
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Potential Energy Epot(MMFF94)=40.4786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.803 g/mol | logS: -5.37283 | SlogP: 2.89604 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422283 | Sterimol/B1: 2.28 | Sterimol/B2: 3.87709 | Sterimol/B3: 4.67984 | |||
| Sterimol/B4: 5.51647 | Sterimol/L: 16.0126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.106 | Positive charged surface: 274.511 | Negative charged surface: 254.595 | Volume: 286.375 | |||
| Hydrophobic surface: 428.592 | Hydrophilic surface: 100.514 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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