MMsINC Database Search


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MMsINC code: MMs01309336

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=O)N(CCN)C\1=O

InChI:

InChI=1/C12H11ClN2O2S/c13-9-3-1-8(2-4-9)7-10-11(16)15(6-5-14)12(17)18-10/h1-4,7H,5-6,14H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4155 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -3.41032	SlogP: 2.335	Reactive groups: 0

Topological Properties
Globularity: 0.0937043	Sterimol/B1: 2.34426	Sterimol/B2: 4.1886	Sterimol/B3: 4.74904
Sterimol/B4: 5.52061	Sterimol/L: 13.2965

Surface and Volume Properties
Accessible surface: 477.03	Positive charged surface: 237.737	Negative charged surface: 239.293	Volume: 239.875
Hydrophobic surface: 305.857	Hydrophilic surface: 171.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.