MMsINC Database Search


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MMsINC code: MMs00703896

Type: Neutral
Formula: C₁₁H₁₅ClN₂S

SMILES:

Clc1ccc(NC(=S)NCCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7776 kcal/mol

Physical Properties
Molecular Weight: 242.774 g/mol	logS: -4.42332	SlogP: 3.4265	Reactive groups: 0

Topological Properties
Globularity: 0.0250891	Sterimol/B1: 2.72905	Sterimol/B2: 2.94071	Sterimol/B3: 3.67761
Sterimol/B4: 3.96694	Sterimol/L: 17.1389

Surface and Volume Properties
Accessible surface: 477.734	Positive charged surface: 271.474	Negative charged surface: 206.26	Volume: 230
Hydrophobic surface: 364.176	Hydrophilic surface: 113.558

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.