MMsINC Database Search


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MMsINC code: MMs00605254

Type: Neutral
Formula: C₁₁H₁₅ClN₂S

SMILES:

Clc1ccc(NC(=S)NC(CC)C)cc1

InChI:

InChI=1/C11H15ClN2S/c1-3-8(2)13-11(15)14-10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H2,13,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6841 kcal/mol

Physical Properties
Molecular Weight: 242.774 g/mol	logS: -4.23531	SlogP: 3.4249	Reactive groups: 0

Topological Properties
Globularity: 0.105302	Sterimol/B1: 2.13046	Sterimol/B2: 2.6695	Sterimol/B3: 4.5912
Sterimol/B4: 5.4534	Sterimol/L: 14.6311

Surface and Volume Properties
Accessible surface: 467.637	Positive charged surface: 250.673	Negative charged surface: 216.963	Volume: 230.125
Hydrophobic surface: 349.776	Hydrophilic surface: 117.861

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

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.