MMsINC Database Search


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MMsINC code: MMs02108758

Type: Neutral
Formula: C₁₅H₁₅ClN₂S

SMILES:

Clc1ccc(NC(=S)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C15H15ClN2S/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9733 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -5.47423	SlogP: 4.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0717316	Sterimol/B1: 1.969	Sterimol/B2: 3.40882	Sterimol/B3: 4.53905
Sterimol/B4: 5.23334	Sterimol/L: 17.2405

Surface and Volume Properties
Accessible surface: 525.471	Positive charged surface: 252.012	Negative charged surface: 273.459	Volume: 272.875
Hydrophobic surface: 431.301	Hydrophilic surface: 94.17

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.