MMsINC Database Search


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MMsINC code: MMs02453209

Type: Neutral
Formula: C₁₄H₁₅ClN₂S

SMILES:

Clc1ccc(NC(=S)NC2C3CC(C2)C=C3)cc1

InChI:

InChI=1/C14H15ClN2S/c15-11-3-5-12(6-4-11)16-14(18)17-13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2,(H2,16,17,18)/t9-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4919 kcal/mol

Physical Properties
Molecular Weight: 278.807 g/mol	logS: -4.09912	SlogP: 3.591	Reactive groups: 0

Topological Properties
Globularity: 0.0603446	Sterimol/B1: 3.00562	Sterimol/B2: 3.51783	Sterimol/B3: 3.90952
Sterimol/B4: 4.81016	Sterimol/L: 15.843

Surface and Volume Properties
Accessible surface: 494.652	Positive charged surface: 278.776	Negative charged surface: 215.877	Volume: 258.375
Hydrophobic surface: 391.572	Hydrophilic surface: 103.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.