MMsINC Database Search


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MMsINC code: MMs00633833

Type: Neutral
Formula: C₁₄H₁₉ClN₂S

SMILES:

Clc1cc(C)c(NC(=S)N2CCCCC2C)cc1

InChI:

InChI=1/C14H19ClN2S/c1-10-9-12(15)6-7-13(10)16-14(18)17-8-4-3-5-11(17)2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.646 kcal/mol

Physical Properties
Molecular Weight: 282.839 g/mol	logS: -4.7519	SlogP: 4.21962	Reactive groups: 0

Topological Properties
Globularity: 0.103076	Sterimol/B1: 2.30086	Sterimol/B2: 2.49924	Sterimol/B3: 4.49377
Sterimol/B4: 6.28413	Sterimol/L: 14.7314

Surface and Volume Properties
Accessible surface: 501.024	Positive charged surface: 296.607	Negative charged surface: 204.417	Volume: 265.25
Hydrophobic surface: 447.267	Hydrophilic surface: 53.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.