MMsINC Database Search


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MMsINC code: MMs00747254

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCCC)cc2)ccc1C

InChI:

InChI=1/C18H19ClN2O2S/c1-3-10-23-15-8-5-13(6-9-15)17(22)21-18(24)20-14-7-4-12(2)16(19)11-14/h4-9,11H,3,10H2,1-2H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.661 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -6.29248	SlogP: 4.56402	Reactive groups: 0

Topological Properties
Globularity: 0.0119216	Sterimol/B1: 2.64487	Sterimol/B2: 2.99296	Sterimol/B3: 3.69676
Sterimol/B4: 6.53518	Sterimol/L: 21.303

Surface and Volume Properties
Accessible surface: 635.602	Positive charged surface: 350.787	Negative charged surface: 284.815	Volume: 333.625
Hydrophobic surface: 496.379	Hydrophilic surface: 139.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.