MMsINC Database Search


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MMsINC code: MMs02101471

Type: Neutral
Formula: C₁₅H₁₁ClN₂S₂

SMILES:

Clc1ccc(cc1)CSc1nc(ccn1)-c1sccc1

InChI:

InChI=1/C15H11ClN2S2/c16-12-5-3-11(4-6-12)10-20-15-17-8-7-13(18-15)14-2-1-9-19-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6637 kcal/mol

Physical Properties
Molecular Weight: 318.852 g/mol	logS: -6.4308	SlogP: 5.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0425056	Sterimol/B1: 2.52655	Sterimol/B2: 3.61685	Sterimol/B3: 3.62041
Sterimol/B4: 6.98797	Sterimol/L: 18.8212

Surface and Volume Properties
Accessible surface: 546.357	Positive charged surface: 247.708	Negative charged surface: 298.649	Volume: 283.125
Hydrophobic surface: 480.305	Hydrophilic surface: 66.052

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.