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ENAMINE-ZINC03453327
MMsINC code: MMs01452136
Type:
Neutral
Formula:
C
1
7
H
2
5
N
3
O
4
S
SMILES:
S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)CNC(=O)C1CCCCC1)C
InChI:
InChI=1/C17H25N3O4S/c1-12(13-7-9-15(10-8-13)25(18,23)24)20-16(21)11-19-17(22)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)/t12-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=23.3358 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 367.47 g/mol
logS: -4.11192
SlogP: 1.3032
Reactive groups: 0
Topological Properties
Globularity: 0.0471891
Sterimol/B1: 2.2582
Sterimol/B2: 2.27292
Sterimol/B3: 6.00115
Sterimol/B4: 6.53141
Sterimol/L: 20.8175
Surface and Volume Properties
Accessible surface: 653.659
Positive charged surface: 415.331
Negative charged surface: 238.327
Volume: 339.875
Hydrophobic surface: 420.475
Hydrophilic surface: 233.184
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
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
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Ions/Tautomers related molecules
MMs01452137
ENAMINE-ZINC03453327