MMsINC Database Search


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MMsINC code: MMs02625644

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂S

SMILES:

ClC(CN1CCNC(=O)c2sc3c(cc(OC)cc3)c12)=C

InChI:

InChI=1/C15H15ClN2O2S/c1-9(16)8-18-6-5-17-15(19)14-13(18)11-7-10(20-2)3-4-12(11)21-14/h3-4,7H,1,5-6,8H2,2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.735 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -4.63805	SlogP: 3.3211	Reactive groups: 0

Topological Properties
Globularity: 0.053956	Sterimol/B1: 3.09226	Sterimol/B2: 3.2322	Sterimol/B3: 5.12182
Sterimol/B4: 6.34224	Sterimol/L: 13.4376

Surface and Volume Properties
Accessible surface: 502.336	Positive charged surface: 290.52	Negative charged surface: 207.079	Volume: 282
Hydrophobic surface: 379.088	Hydrophilic surface: 123.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.