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ASINEX-ZINC03616634
MMsINC code: MMs00289159
Type:
Ionized
Formula:
C
1
8
H
2
1
N
2
O
5
S-
SMILES:
S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)CC
InChI:
InChI=1/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11-,12+,13-,16-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=101.051 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 377.441 g/mol
logS: -4.28439
SlogP: 0.141
Reactive groups: 0
Topological Properties
Globularity: 0.103245
Sterimol/B1: 2.53265
Sterimol/B2: 3.86887
Sterimol/B3: 4.95047
Sterimol/B4: 9.11749
Sterimol/L: 14.5082
Surface and Volume Properties
Accessible surface: 626.636
Positive charged surface: 321.537
Negative charged surface: 277.173
Volume: 345
Hydrophobic surface: 396.794
Hydrophilic surface: 229.842
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 2
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: 1
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Parent related molecule:
MMs00289158
ASINEX-ZINC03616634