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MMsINC code: MMs00046998

Type: Neutral
Formula: C₁₂H₁₁ClN₂OS₂

SMILES:

ClCc1onc(n1)-c1ccc(cc1)C1SCCS1

InChI:

InChI=1/C12H11ClN2OS2/c13-7-10-14-11(15-16-10)8-1-3-9(4-2-8)12-17-5-6-18-12/h1-4,12H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8066 kcal/mol

Physical Properties
Molecular Weight: 298.818 g/mol	logS: -5.90946	SlogP: 4.3159	Reactive groups: 1

Topological Properties
Globularity: 0.0271484	Sterimol/B1: 2.53942	Sterimol/B2: 3.57979	Sterimol/B3: 3.68814
Sterimol/B4: 5.52323	Sterimol/L: 15.9121

Surface and Volume Properties
Accessible surface: 496.426	Positive charged surface: 244.461	Negative charged surface: 251.965	Volume: 252.125
Hydrophobic surface: 288.818	Hydrophilic surface: 207.608

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.