MMsINC Database Search


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MMsINC code: MMs02306666

Type: Neutral
Formula: C₁₀H₁₁ClN₂S

SMILES:

Clc1ccc(NC(=S)NCC=C)cc1

InChI:

InChI=1/C10H11ClN2S/c1-2-7-12-10(14)13-9-5-3-8(11)4-6-9/h2-6H,1,7H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2783 kcal/mol

Physical Properties
Molecular Weight: 226.731 g/mol	logS: -3.87535	SlogP: 2.8124	Reactive groups: 0

Topological Properties
Globularity: 0.0256043	Sterimol/B1: 2.20657	Sterimol/B2: 3.55686	Sterimol/B3: 3.57462
Sterimol/B4: 4.15488	Sterimol/L: 15.7333

Surface and Volume Properties
Accessible surface: 439.051	Positive charged surface: 210.309	Negative charged surface: 228.742	Volume: 208.75
Hydrophobic surface: 288.479	Hydrophilic surface: 150.572

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