MMsINC Database Search


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MMsINC code: MMs00631421

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1cc(ccc1)CSc1nc(c2CCCCc2n1)C

InChI:

InChI=1/C16H17ClN2S/c1-11-14-7-2-3-8-15(14)19-16(18-11)20-10-12-5-4-6-13(17)9-12/h4-6,9H,2-3,7-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1639 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -5.81527	SlogP: 4.87586	Reactive groups: 0

Topological Properties
Globularity: 0.057386	Sterimol/B1: 2.00236	Sterimol/B2: 3.82723	Sterimol/B3: 4.52511
Sterimol/B4: 7.06752	Sterimol/L: 16.7265

Surface and Volume Properties
Accessible surface: 546.164	Positive charged surface: 311.78	Negative charged surface: 234.384	Volume: 286.75
Hydrophobic surface: 484.99	Hydrophilic surface: 61.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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.