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NCID-ZINC04962420
MMsINC code: MMs02419134
Type:
Ionized
Formula:
C
1
9
H
2
6
N
3
O
6
S-
SMILES:
S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCCc1ccccc1
InChI:
InChI=1/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/p-1/t14-,15+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=59.4445 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 424.498 g/mol
logS: -3.22194
SlogP: -3.15613
Reactive groups: 0
Topological Properties
Globularity: 0.0527891
Sterimol/B1: 3.06526
Sterimol/B2: 4.28059
Sterimol/B3: 4.42456
Sterimol/B4: 12.1275
Sterimol/L: 19.0895
Surface and Volume Properties
Accessible surface: 761.936
Positive charged surface: 457.948
Negative charged surface: 303.989
Volume: 394.75
Hydrophobic surface: 422.458
Hydrophilic surface: 339.478
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 4
Basic groups: 1
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Parent related molecule:
MMs02419133
NCID-ZINC04962420