MMsINC Database Search


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MMsINC code: MMs00586556

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1cccc(NC(=S)NCc2cccnc2)c1C

InChI:

InChI=1/C14H14ClN3S/c1-10-12(15)5-2-6-13(10)18-14(19)17-9-11-4-3-7-16-8-11/h2-8H,9H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1556 kcal/mol

Physical Properties
Molecular Weight: 291.806 g/mol	logS: -4.04935	SlogP: 3.79642	Reactive groups: 0

Topological Properties
Globularity: 0.0410947	Sterimol/B1: 2.12516	Sterimol/B2: 2.79622	Sterimol/B3: 3.78741
Sterimol/B4: 6.53278	Sterimol/L: 16.2679

Surface and Volume Properties
Accessible surface: 517.67	Positive charged surface: 289.753	Negative charged surface: 227.917	Volume: 269.125
Hydrophobic surface: 418.95	Hydrophilic surface: 98.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.