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NCID-ZINC03870222
MMsINC code: MMs02381315
Type:
Ionized
Formula:
C
1
3
H
2
0
N
3
O
8
S-
SMILES:
S(C(=O)C(O)C)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
InChI:
InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7-,8-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=44.5343 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 378.382 g/mol
logS: -1.70278
SlogP: -5.8815
Reactive groups: 0
Topological Properties
Globularity: 0.0710019
Sterimol/B1: 2.46065
Sterimol/B2: 2.60001
Sterimol/B3: 4.29985
Sterimol/B4: 10.5339
Sterimol/L: 17.1589
Surface and Volume Properties
Accessible surface: 639.246
Positive charged surface: 368.726
Negative charged surface: 270.52
Volume: 319.25
Hydrophobic surface: 213.26
Hydrophilic surface: 425.986
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 4
Basic groups: 1
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:
Parent related molecule:
MMs02381314
NCID-ZINC03870222