MMsINC Database Search


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MMsINC code: MMs02368527

Type: Neutral
Formula: C₁₄H₁₁ClN₂OS

SMILES:

Clc1ccc(NC(=O)NC(=S)c2ccccc2)cc1

InChI:

InChI=1/C14H11ClN2OS/c15-11-6-8-12(9-7-11)16-14(18)17-13(19)10-4-2-1-3-5-10/h1-9H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6481 kcal/mol

Physical Properties
Molecular Weight: 290.774 g/mol	logS: -5.57097	SlogP: 3.8372	Reactive groups: 0

Topological Properties
Globularity: 0.0295645	Sterimol/B1: 2.74709	Sterimol/B2: 2.83754	Sterimol/B3: 3.24539
Sterimol/B4: 5.09911	Sterimol/L: 17.5723

Surface and Volume Properties
Accessible surface: 512.189	Positive charged surface: 226.362	Negative charged surface: 285.828	Volume: 256.5
Hydrophobic surface: 399.997	Hydrophilic surface: 112.192

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