MMsINC Database Search


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MMsINC code: MMs00604815

Type: Neutral
Formula: C₁₇H₁₉ClN₂S

SMILES:

Clc1ccc(cc1)CCNC(=S)Nc1cccc(C)c1C

InChI:

InChI=1/C17H19ClN2S/c1-12-4-3-5-16(13(12)2)20-17(21)19-11-10-14-6-8-15(18)9-7-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4119 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -5.84288	SlogP: 4.48591	Reactive groups: 0

Topological Properties
Globularity: 0.0409849	Sterimol/B1: 3.0209	Sterimol/B2: 3.2951	Sterimol/B3: 4.04882
Sterimol/B4: 5.49457	Sterimol/L: 18.8557

Surface and Volume Properties
Accessible surface: 581.296	Positive charged surface: 305.52	Negative charged surface: 275.777	Volume: 310
Hydrophobic surface: 500.103	Hydrophilic surface: 81.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.