MMsINC Database Search


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MMsINC code: MMs00620401

Type: Neutral
Formula: C₁₅H₁₅ClN₂S

SMILES:

Clc1ccccc1NC(=S)NCCc1ccccc1

InChI:

InChI=1/C15H15ClN2S/c16-13-8-4-5-9-14(13)18-15(19)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6821 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -5.20849	SlogP: 3.86907	Reactive groups: 0

Topological Properties
Globularity: 0.0504778	Sterimol/B1: 3.083	Sterimol/B2: 3.51543	Sterimol/B3: 4.05029
Sterimol/B4: 5.52412	Sterimol/L: 16.9131

Surface and Volume Properties
Accessible surface: 537.156	Positive charged surface: 271.733	Negative charged surface: 265.423	Volume: 274.25
Hydrophobic surface: 451.966	Hydrophilic surface: 85.19

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.