MMsINC Database Search


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MMsINC code: MMs00340033

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₃S

SMILES:

Clc1cc(NC(=O)CN2C(=O)CSC2=O)c(cc1)C

InChI:

InChI=1/C12H11ClN2O3S/c1-7-2-3-8(13)4-9(7)14-10(16)5-15-11(17)6-19-12(15)18/h2-4H,5-6H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5708 kcal/mol

Physical Properties
Molecular Weight: 298.75 g/mol	logS: -4.1323	SlogP: 2.28232	Reactive groups: 0

Topological Properties
Globularity: 0.0765693	Sterimol/B1: 1.969	Sterimol/B2: 3.28417	Sterimol/B3: 4.31688
Sterimol/B4: 8.03934	Sterimol/L: 13.7036

Surface and Volume Properties
Accessible surface: 492.232	Positive charged surface: 230.242	Negative charged surface: 261.99	Volume: 247.5
Hydrophobic surface: 328.461	Hydrophilic surface: 163.771

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.