MMsINC Database Search


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MMsINC code: MMs01305111

Type: Neutral
Formula: C₁₁H₁₃ClN₂S

SMILES:

Clc1cc(ccc1NC(=S)NCC=C)C

InChI:

InChI=1/C11H13ClN2S/c1-3-6-13-11(15)14-10-5-4-8(2)7-9(10)12/h3-5,7H,1,6H2,2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8523 kcal/mol

Physical Properties
Molecular Weight: 240.758 g/mol	logS: -4.34927	SlogP: 3.12082	Reactive groups: 0

Topological Properties
Globularity: 0.0244349	Sterimol/B1: 2.64143	Sterimol/B2: 3.06584	Sterimol/B3: 3.41609
Sterimol/B4: 5.8243	Sterimol/L: 15.4281

Surface and Volume Properties
Accessible surface: 466.37	Positive charged surface: 238.284	Negative charged surface: 228.086	Volume: 224.625
Hydrophobic surface: 323.389	Hydrophilic surface: 142.981

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.