MMsINC Database Search


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MMsINC code: MMs02350494

Type: Neutral
Formula: C₁₅H₁₇ClN₂S

SMILES:

Clc1ccc(cc1)C(N1CCNCC1)c1sccc1

InChI:

InChI=1/C15H17ClN2S/c16-13-5-3-12(4-6-13)15(14-2-1-11-19-14)18-9-7-17-8-10-18/h1-6,11,15,17H,7-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5998 kcal/mol

Physical Properties
Molecular Weight: 292.834 g/mol	logS: -3.48097	SlogP: 3.4916	Reactive groups: 0

Topological Properties
Globularity: 0.224091	Sterimol/B1: 2.44398	Sterimol/B2: 3.60705	Sterimol/B3: 4.00027
Sterimol/B4: 8.94694	Sterimol/L: 13.0214

Surface and Volume Properties
Accessible surface: 502.372	Positive charged surface: 297.245	Negative charged surface: 205.127	Volume: 275.75
Hydrophobic surface: 470.333	Hydrophilic surface: 32.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02350496
NCID-ZINC01726842