MMsINC Database Search


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MMsINC code: MMs00604833

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1cc(C)c(NC(=S)NCc2cccnc2)cc1

InChI:

InChI=1/C14H14ClN3S/c1-10-7-12(15)4-5-13(10)18-14(19)17-9-11-3-2-6-16-8-11/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)=72.4414 kcal/mol

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

Topological Properties
Globularity: 0.0440872	Sterimol/B1: 2.05442	Sterimol/B2: 3.02824	Sterimol/B3: 4.0137
Sterimol/B4: 6.67473	Sterimol/L: 17.2472

Surface and Volume Properties
Accessible surface: 522.657	Positive charged surface: 291.616	Negative charged surface: 231.041	Volume: 269
Hydrophobic surface: 423.861	Hydrophilic surface: 98.796

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.