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IFLAB-ZINC04357586
MMsINC code: MMs02046838
Type:
Ionized
Formula:
C
1
9
H
3
1
N
4
O
5
S+
SMILES:
S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC[NH+](C)C)c1cc(ccc1C)C
InChI:
InChI=1/C19H30N4O5S/c1-14-6-7-15(2)16(12-14)29(26,27)23-9-5-11-28-17(23)13-21-19(25)18(24)20-8-10-22(3)4/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)/p+1/t17-/m1/s1
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Potential Energy
Epot(MMFF94)=43.4604 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 427.546 g/mol
logS: -2.52545
SlogP: -1.58256
Reactive groups: 0
Topological Properties
Globularity: 0.0668015
Sterimol/B1: 2.38949
Sterimol/B2: 3.6155
Sterimol/B3: 4.79835
Sterimol/B4: 11.1017
Sterimol/L: 17.6601
Surface and Volume Properties
Accessible surface: 707.949
Positive charged surface: 524.396
Negative charged surface: 183.553
Volume: 406.375
Hydrophobic surface: 502.667
Hydrophilic surface: 205.282
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 1
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs02046837
IFLAB-ZINC04357586