MMsINC Database Search


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MMsINC code: MMs00607435

Type: Neutral
Formula: C₉H₁₁ClN₂S

SMILES:

Clc1ccc(NC(=S)NCC)cc1

InChI:

InChI=1/C9H11ClN2S/c1-2-11-9(13)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8854 kcal/mol

Physical Properties
Molecular Weight: 214.72 g/mol	logS: -3.70633	SlogP: 2.6463	Reactive groups: 0

Topological Properties
Globularity: 0.031207	Sterimol/B1: 2.6161	Sterimol/B2: 3.05313	Sterimol/B3: 3.71764
Sterimol/B4: 3.98428	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 416.344	Positive charged surface: 219.318	Negative charged surface: 197.026	Volume: 196.375
Hydrophobic surface: 303.347	Hydrophilic surface: 112.997

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.