MMsINC Database Search


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MMsINC code: MMs01319572

Type: Neutral
Formula: C₁₄H₁₉ClN₂S

SMILES:

Clc1cc(ccc1)CNC(=S)NC1CCCCC1

InChI:

InChI=1/C14H19ClN2S/c15-12-6-4-5-11(9-12)10-16-14(18)17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6771 kcal/mol

Physical Properties
Molecular Weight: 282.839 g/mol	logS: -4.7943	SlogP: 3.9032	Reactive groups: 1

Topological Properties
Globularity: 0.0571254	Sterimol/B1: 2.51564	Sterimol/B2: 3.78179	Sterimol/B3: 4.51554
Sterimol/B4: 5.58975	Sterimol/L: 16.3227

Surface and Volume Properties
Accessible surface: 529.105	Positive charged surface: 309.46	Negative charged surface: 219.645	Volume: 271.25
Hydrophobic surface: 440.28	Hydrophilic surface: 88.825

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.