MMsINC Database Search


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MMsINC code: MMs02681457

Type: Neutral
Formula: C₁₆H₁₃ClN₂S

SMILES:

Clc1cc(N2C=C(NC2=S)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C16H13ClN2S/c1-11-5-7-12(8-6-11)15-10-19(16(20)18-15)14-4-2-3-13(17)9-14/h2-10H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7002 kcal/mol

Physical Properties
Molecular Weight: 300.813 g/mol	logS: -6.23885	SlogP: 4.34152	Reactive groups: 0

Topological Properties
Globularity: 0.0412309	Sterimol/B1: 3.23197	Sterimol/B2: 3.68978	Sterimol/B3: 4.21282
Sterimol/B4: 6.26728	Sterimol/L: 16.2222

Surface and Volume Properties
Accessible surface: 535.371	Positive charged surface: 236.172	Negative charged surface: 299.2	Volume: 278.875
Hydrophobic surface: 446.289	Hydrophilic surface: 89.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.