MMsINC Database Search


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MMsINC code: MMs00715153

Type: Neutral
Formula: C₁₅H₁₅ClN₂OS

SMILES:

Clc1cc(NC(=S)NCc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C15H15ClN2OS/c1-19-14-7-5-11(6-8-14)10-17-15(20)18-13-4-2-3-12(16)9-13/h2-9H,10H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.713 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -5.1974	SlogP: 4.1016	Reactive groups: 0

Topological Properties
Globularity: 0.0326229	Sterimol/B1: 3.0596	Sterimol/B2: 3.83078	Sterimol/B3: 3.83717
Sterimol/B4: 4.96473	Sterimol/L: 18.205

Surface and Volume Properties
Accessible surface: 554.049	Positive charged surface: 306.679	Negative charged surface: 247.37	Volume: 283.75
Hydrophobic surface: 447.819	Hydrophilic surface: 106.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.