MMsINC Database Search


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MMsINC code: MMs02250858

Type: Neutral
Formula: C₁₀H₁₃ClN₂S

SMILES:

Clc1cc(NC(=S)N(C)C)ccc1C

InChI:

InChI=1/C10H13ClN2S/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8044 kcal/mol

Physical Properties
Molecular Weight: 228.747 g/mol	logS: -3.67054	SlogP: 2.90682	Reactive groups: 0

Topological Properties
Globularity: 0.0403344	Sterimol/B1: 2.88987	Sterimol/B2: 3.07934	Sterimol/B3: 4.06122
Sterimol/B4: 4.37793	Sterimol/L: 13.0671

Surface and Volume Properties
Accessible surface: 435.358	Positive charged surface: 263.107	Negative charged surface: 172.252	Volume: 212.625
Hydrophobic surface: 375.702	Hydrophilic surface: 59.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.