MMsINC Database Search


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MMsINC code: MMs00622157

Type: Neutral
Formula: C₁₁H₁₃ClN₂S

SMILES:

Clc1ccc(NC(=S)N2CCCC2)cc1

InChI:

InChI=1/C11H13ClN2S/c12-9-3-5-10(6-4-9)13-11(15)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6234 kcal/mol

Physical Properties
Molecular Weight: 240.758 g/mol	logS: -4.06245	SlogP: 3.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0505958	Sterimol/B1: 2.72198	Sterimol/B2: 3.27365	Sterimol/B3: 3.81482
Sterimol/B4: 4.61948	Sterimol/L: 14.6337

Surface and Volume Properties
Accessible surface: 445.999	Positive charged surface: 251.831	Negative charged surface: 194.168	Volume: 222.5
Hydrophobic surface: 382.518	Hydrophilic surface: 63.481

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.