MMsINC Database Search


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MMsINC code: MMs00635601

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1ccc(NC(=S)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C14H13ClN2S/c1-10-3-2-4-13(9-10)17-14(18)16-12-7-5-11(15)6-8-12/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.323 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.6769	SlogP: 4.45732	Reactive groups: 0

Topological Properties
Globularity: 0.0764825	Sterimol/B1: 2.14253	Sterimol/B2: 2.95527	Sterimol/B3: 4.43886
Sterimol/B4: 6.55508	Sterimol/L: 15.4653

Surface and Volume Properties
Accessible surface: 496.847	Positive charged surface: 245.835	Negative charged surface: 251.012	Volume: 255.625
Hydrophobic surface: 415.631	Hydrophilic surface: 81.216

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.