MMsINC Database Search


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MMsINC code: MMs01839948

Type: Neutral
Formula: C₁₇H₁₅ClN₂S

SMILES:

Clc1cc(N2C(c3c(NC2=S)c(cc(c3)C)C)=C)ccc1

InChI:

InChI=1/C17H15ClN2S/c1-10-7-11(2)16-15(8-10)12(3)20(17(21)19-16)14-6-4-5-13(18)9-14/h4-9H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9764 kcal/mol

Physical Properties
Molecular Weight: 314.84 g/mol	logS: -6.6525	SlogP: 5.14454	Reactive groups: 1

Topological Properties
Globularity: 0.0698913	Sterimol/B1: 2.35517	Sterimol/B2: 3.71129	Sterimol/B3: 4.64811
Sterimol/B4: 7.52741	Sterimol/L: 14.6971

Surface and Volume Properties
Accessible surface: 530.865	Positive charged surface: 253.454	Negative charged surface: 277.411	Volume: 295.25
Hydrophobic surface: 430.139	Hydrophilic surface: 100.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.