MMsINC Database Search


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MMsINC code: MMs02707719

Type: Neutral
Formula: C₁₂H₁₁ClN₂S

SMILES:

Clc1ccc(cc1)CSc1nc(ccn1)C

InChI:

InChI=1/C12H11ClN2S/c1-9-6-7-14-12(15-9)16-8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4349 kcal/mol

Physical Properties
Molecular Weight: 250.753 g/mol	logS: -4.72646	SlogP: 3.99712	Reactive groups: 0

Topological Properties
Globularity: 0.0667743	Sterimol/B1: 2.41238	Sterimol/B2: 3.61621	Sterimol/B3: 3.6214
Sterimol/B4: 5.64923	Sterimol/L: 16.2782

Surface and Volume Properties
Accessible surface: 475.105	Positive charged surface: 253.252	Negative charged surface: 221.854	Volume: 231.875
Hydrophobic surface: 412.102	Hydrophilic surface: 63.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.