MMsINC Database Search


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MMsINC code: MMs02707721

Type: Neutral
Formula: C₁₂H₁₁ClN₂S

SMILES:

Clc1ccccc1CSc1nc(ccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7759 kcal/mol

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

Topological Properties
Globularity: 0.0751439	Sterimol/B1: 2.31874	Sterimol/B2: 3.85175	Sterimol/B3: 4.43128
Sterimol/B4: 5.58354	Sterimol/L: 15.0842

Surface and Volume Properties
Accessible surface: 468.144	Positive charged surface: 254.104	Negative charged surface: 214.04	Volume: 229.75
Hydrophobic surface: 408.815	Hydrophilic surface: 59.329

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.