MMsINC Database Search


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MMsINC code: MMs01283745

Type: Neutral
Formula: C₁₈H₂₁ClN₂S

SMILES:

Clc1cccc(NC(=S)Nc2ccc(cc2)C(CC)C)c1C

InChI:

InChI=1/C18H21ClN2S/c1-4-12(2)14-8-10-15(11-9-14)20-18(22)21-17-7-5-6-16(19)13(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.811 kcal/mol

Physical Properties
Molecular Weight: 332.899 g/mol	logS: -7.38303	SlogP: 5.97082	Reactive groups: 0

Topological Properties
Globularity: 0.0491678	Sterimol/B1: 2.53598	Sterimol/B2: 3.90971	Sterimol/B3: 4.97758
Sterimol/B4: 5.09755	Sterimol/L: 18.2485

Surface and Volume Properties
Accessible surface: 591.797	Positive charged surface: 330.478	Negative charged surface: 261.319	Volume: 322.75
Hydrophobic surface: 472.861	Hydrophilic surface: 118.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.