MMsINC Database Search


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MMsINC code: MMs01171033

Type: Neutral
Formula: C₁₅H₁₄ClNOS₂

SMILES:

Clc1cc(ccc1)C1SCCN1C(=O)Cc1sccc1

InChI:

InChI=1/C15H14ClNOS2/c16-12-4-1-3-11(9-12)15-17(6-8-20-15)14(18)10-13-5-2-7-19-13/h1-5,7,9,15H,6,8,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7941 kcal/mol

Physical Properties
Molecular Weight: 323.868 g/mol	logS: -4.8168	SlogP: 4.31367	Reactive groups: 0

Topological Properties
Globularity: 0.159824	Sterimol/B1: 2.83696	Sterimol/B2: 2.92875	Sterimol/B3: 5.86076
Sterimol/B4: 7.96097	Sterimol/L: 12.7476

Surface and Volume Properties
Accessible surface: 530.369	Positive charged surface: 255.124	Negative charged surface: 275.244	Volume: 286.375
Hydrophobic surface: 471.303	Hydrophilic surface: 59.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.