MMsINC Database Search


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MMsINC code: MMs03387621

Type: Neutral
Formula: C₁₃H₁₇ClN₂S

SMILES:

Clc1ccc(NC(=S)N2CCC(CC2)C)cc1

InChI:

InChI=1/C13H17ClN2S/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9332 kcal/mol

Physical Properties
Molecular Weight: 268.812 g/mol	logS: -4.77944	SlogP: 3.7687	Reactive groups: 0

Topological Properties
Globularity: 0.129671	Sterimol/B1: 2.55921	Sterimol/B2: 3.69391	Sterimol/B3: 3.93972
Sterimol/B4: 6.56829	Sterimol/L: 14.6154

Surface and Volume Properties
Accessible surface: 483.609	Positive charged surface: 266.94	Negative charged surface: 216.67	Volume: 257.125
Hydrophobic surface: 383.418	Hydrophilic surface: 100.191

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.