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FDA-ZINC03830403
MMsINC code: MMs01726219
Type:
Neutral
Formula:
C
1
8
H
1
8
N
6
O
5
S
2
SMILES:
S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)CSc1n[nH]n
c1
InChI:
InChI=1/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13+,17+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=145.576 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 462.511 g/mol
logS: -3.75739
SlogP: 0.1365
Reactive groups: 0
Topological Properties
Globularity: 0.0774977
Sterimol/B1: 2.7771
Sterimol/B2: 4.85271
Sterimol/B3: 5.86044
Sterimol/B4: 6.31276
Sterimol/L: 18.1783
Surface and Volume Properties
Accessible surface: 686.77
Positive charged surface: 382.706
Negative charged surface: 269.105
Volume: 378.75
Hydrophobic surface: 285.32
Hydrophilic surface: 401.45
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs01726220
FDA-ZINC03830403