MMsINC Database Search


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MMsINC code: MMs00620418

Type: Neutral
Formula: C₁₁H₁₅ClN₂S

SMILES:

Clc1ccccc1NC(=S)NCC(C)C

InChI:

InChI=1/C11H15ClN2S/c1-8(2)7-13-11(15)14-10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4189 kcal/mol

Physical Properties
Molecular Weight: 242.774 g/mol	logS: -4.10987	SlogP: 3.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0333991	Sterimol/B1: 2.95222	Sterimol/B2: 2.97156	Sterimol/B3: 3.04453
Sterimol/B4: 5.879	Sterimol/L: 14.7514

Surface and Volume Properties
Accessible surface: 466.645	Positive charged surface: 255.282	Negative charged surface: 211.364	Volume: 230.875
Hydrophobic surface: 347.58	Hydrophilic surface: 119.065

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.