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NCID-ZINC05892223
MMsINC code: MMs02510871
Type:
Ionized
Formula:
C
2
1
H
3
3
O
5
S-
SMILES:
S(OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC)(=O)(=O)[O-]
InChI:
InChI=1/C21H34O5S/c1-4-21(26-27(23,24)25)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h5,15-18,22H,4,6-13H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17-,18+,19-,20-,21+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=92.6762 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 397.556 g/mol
logS: -4.69488
SlogP: 3.9357
Reactive groups: 0
Topological Properties
Globularity: 0.164065
Sterimol/B1: 3.02885
Sterimol/B2: 4.4778
Sterimol/B3: 4.99545
Sterimol/B4: 5.43307
Sterimol/L: 16.0347
Surface and Volume Properties
Accessible surface: 564.579
Positive charged surface: 369.579
Negative charged surface: 195
Volume: 375.5
Hydrophobic surface: 380.029
Hydrophilic surface: 184.55
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 3
Basic groups: 0
Chiral centers: 7
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs02510870
NCID-ZINC05892223