MMsINC Database Search


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MMsINC code: MMs00626421

Type: Neutral
Formula: C₁₆H₁₅Cl₂NOS

SMILES:

Clc1cc(NC(=O)C(Sc2ccc(cc2)C)C)cc(Cl)c1

InChI:

InChI=1/C16H15Cl2NOS/c1-10-3-5-15(6-4-10)21-11(2)16(20)19-14-8-12(17)7-13(18)9-14/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3102 kcal/mol

Physical Properties
Molecular Weight: 340.274 g/mol	logS: -6.67242	SlogP: 5.42112	Reactive groups: 0

Topological Properties
Globularity: 0.0497146	Sterimol/B1: 2.6544	Sterimol/B2: 3.95328	Sterimol/B3: 4.36938
Sterimol/B4: 4.91826	Sterimol/L: 17.9789

Surface and Volume Properties
Accessible surface: 582.143	Positive charged surface: 253.906	Negative charged surface: 328.236	Volume: 302.25
Hydrophobic surface: 497.525	Hydrophilic surface: 84.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.