MMsINC Database Search


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MMsINC code: MMs03133006

Type: Neutral
Formula: C₁₇H₁₉ClN₄S

SMILES:

Clc1cc(C)c(NC(=S)N2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C17H19ClN4S/c1-13-12-14(18)5-6-15(13)20-17(23)22-10-8-21(9-11-22)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.883 kcal/mol

Physical Properties
Molecular Weight: 346.886 g/mol	logS: -4.59425	SlogP: 3.56242	Reactive groups: 0

Topological Properties
Globularity: 0.0554702	Sterimol/B1: 2.12476	Sterimol/B2: 3.65248	Sterimol/B3: 3.89018
Sterimol/B4: 6.58148	Sterimol/L: 18.5729

Surface and Volume Properties
Accessible surface: 580.649	Positive charged surface: 345.523	Negative charged surface: 235.125	Volume: 321.25
Hydrophobic surface: 508.564	Hydrophilic surface: 72.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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.