MMsINC Database Search


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MMsINC code: MMs02498119

Type: Neutral
Formula: C₁₂H₁₉Cl₂N₂O₃PS

SMILES:

ClCCN(P(OCc1ccc(S(=O)C)cc1)(=O)N)CCCl

InChI:

InChI=1/C12H19Cl2N2O3PS/c1-21(18)12-4-2-11(3-5-12)10-19-20(15,17)16(8-6-13)9-7-14/h2-5H,6-10H2,1H3,(H2,15,17)/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.13612 kcal/mol

Physical Properties
Molecular Weight: 373.241 g/mol	logS: -2.80424	SlogP: 1.9832	Reactive groups: 1

Topological Properties
Globularity: 0.0761359	Sterimol/B1: 3.45933	Sterimol/B2: 4.00089	Sterimol/B3: 4.69396
Sterimol/B4: 5.89574	Sterimol/L: 18.5345

Surface and Volume Properties
Accessible surface: 610.057	Positive charged surface: 314.872	Negative charged surface: 295.185	Volume: 314.875
Hydrophobic surface: 324.187	Hydrophilic surface: 285.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.