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NCID-ZINC04776053
MMsINC code: MMs02404581
Type:
Neutral
Formula:
C
1
6
H
1
9
N
5
O
1
0
S
SMILES:
S(CC(NC(=O)CN)C(=O)NC(CCC(O)=O)C(O)=O)c1ccc([N+](=O)[O-])cc1
[N+](=O)[O-]
InChI:
InChI=1/C16H19N5O10S/c17-6-13(22)18-10(15(25)19-9(16(26)27)2-4-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,22)(H,19,25)(H,23,24)(H,26,27)/t9-,10-/m0/s1
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Potential Energy
Epot(MMFF94)=139.908 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 473.419 g/mol
logS: -4.09861
SlogP: -0.5272
Reactive groups: 0
Topological Properties
Globularity: 0.158397
Sterimol/B1: 3.3393
Sterimol/B2: 4.32007
Sterimol/B3: 5.90389
Sterimol/B4: 9.31349
Sterimol/L: 18.0857
Surface and Volume Properties
Accessible surface: 705.516
Positive charged surface: 373.058
Negative charged surface: 332.458
Volume: 373.25
Hydrophobic surface: 234.23
Hydrophilic surface: 471.286
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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
MMs02404582
NCID-ZINC04776053