MMsINC Database Search


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MMsINC code: MMs01609421

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₄O₂S

SMILES:

Clc1cc(ccc1)-c1oc(SC(C(=O)Nc2ncc(Cl)cc2)C)nn1

InChI:

InChI=1/C16H12Cl2N4O2S/c1-9(14(23)20-13-6-5-12(18)8-19-13)25-16-22-21-15(24-16)10-3-2-4-11(17)7-10/h2-9H,1H3,(H,19,20,23)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5493 kcal/mol

Physical Properties
Molecular Weight: 395.27 g/mol	logS: -7.82039	SlogP: 4.5577	Reactive groups: 0

Topological Properties
Globularity: 0.0207153	Sterimol/B1: 2.36679	Sterimol/B2: 2.45099	Sterimol/B3: 4.56865
Sterimol/B4: 6.17177	Sterimol/L: 21.4445

Surface and Volume Properties
Accessible surface: 630.822	Positive charged surface: 275.771	Negative charged surface: 355.052	Volume: 328.125
Hydrophobic surface: 463.116	Hydrophilic surface: 167.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.