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PUBCHEM-ZINC02706960
MMsINC code: MMs02911567
Type:
Neutral
Formula:
C
1
2
H
1
5
Cl
3
N
4
O
3
S
2
SMILES:
ClC(Cl)(Cl)C(NC(=O)CC)NC(=S)Nc1ccc(S(=O)(=O)N)cc1
InChI:
InChI=1/C12H15Cl3N4O3S2/c1-2-9(20)18-10(12(13,14)15)19-11(23)17-7-3-5-8(6-4-7)24(16,21)22/h3-6,10H,2H2,1H3,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t10-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=68.8846 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 433.768 g/mol
logS: -5.54163
SlogP: 2.2628
Reactive groups: 0
Topological Properties
Globularity: 0.0478515
Sterimol/B1: 2.17358
Sterimol/B2: 3.16492
Sterimol/B3: 3.74066
Sterimol/B4: 9.0544
Sterimol/L: 16.0021
Surface and Volume Properties
Accessible surface: 626.306
Positive charged surface: 265.658
Negative charged surface: 360.647
Volume: 331.75
Hydrophobic surface: 222.049
Hydrophilic surface: 404.257
Pharmacophoric Properties
Hydrogen bond donors: 4
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
MMs02911568
PUBCHEM-ZINC02706960