MMsINC Database Search


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MMsINC code: MMs01275603

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₅S

SMILES:

Clc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(OC)cc1

InChI:

InChI=1/C17H18ClN3O5S/c1-21(2)27(24,25)13-7-4-11(5-8-13)16(22)19-20-17(23)14-10-12(18)6-9-15(14)26-3/h4-10H,1-3H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2992 kcal/mol

Physical Properties
Molecular Weight: 411.866 g/mol	logS: -4.28163	SlogP: 1.6737	Reactive groups: 0

Topological Properties
Globularity: 0.0236223	Sterimol/B1: 2.73838	Sterimol/B2: 3.44002	Sterimol/B3: 4.56111
Sterimol/B4: 7.69062	Sterimol/L: 19.3929

Surface and Volume Properties
Accessible surface: 651.656	Positive charged surface: 372.006	Negative charged surface: 279.65	Volume: 351
Hydrophobic surface: 501.279	Hydrophilic surface: 150.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.