MMsINC Database Search


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MMsINC code: MMs02925325

Type: Neutral
Formula: C₁₇H₁₉ClN₂S

SMILES:

Clc1ccc(cc1)CCNC(=S)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8524 kcal/mol

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

Topological Properties
Globularity: 0.0425448	Sterimol/B1: 1.969	Sterimol/B2: 3.48943	Sterimol/B3: 3.53927
Sterimol/B4: 7.70071	Sterimol/L: 18.0236

Surface and Volume Properties
Accessible surface: 581.354	Positive charged surface: 308.777	Negative charged surface: 272.578	Volume: 310.625
Hydrophobic surface: 502.047	Hydrophilic surface: 79.307

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.