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CHEMDIV-ZINC03056439
MMsINC code: MMs00908905
Type:
Neutral
Formula:
C
2
6
H
2
9
N
3
O
3
S
SMILES:
S(=O)(=O)(Nc1cc(ccc1N1CCCCC1)C(=O)NCc1ccccc1)c1ccc(cc1)C
InChI:
InChI=1/C26H29N3O3S/c1-20-10-13-23(14-11-20)33(31,32)28-24-18-22(12-15-25(24)29-16-6-3-7-17-29)26(30)27-19-21-8-4-2-5-9-21/h2,4-5,8-15,18,28H,3,6-7,16-17,19H2,1H3,(H,27,30)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=121.444 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 463.602 g/mol
logS: -6.11623
SlogP: 4.98252
Reactive groups: 0
Topological Properties
Globularity: 0.144552
Sterimol/B1: 2.14802
Sterimol/B2: 2.51968
Sterimol/B3: 7.4193
Sterimol/B4: 11.6294
Sterimol/L: 16.9222
Surface and Volume Properties
Accessible surface: 756.076
Positive charged surface: 461.57
Negative charged surface: 294.506
Volume: 443
Hydrophobic surface: 630.217
Hydrophilic surface: 125.859
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 0
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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Ions/Tautomers related molecules
: no related molecules available.