MMsINC Database Search


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MMsINC code: MMs02628903

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1cc(N(NC(=S)Nc2ccccc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.213 kcal/mol

Physical Properties
Molecular Weight: 291.806 g/mol	logS: -4.79428	SlogP: 3.6778	Reactive groups: 0

Topological Properties
Globularity: 0.13501	Sterimol/B1: 2.32179	Sterimol/B2: 2.43799	Sterimol/B3: 5.74762
Sterimol/B4: 6.96109	Sterimol/L: 14.1111

Surface and Volume Properties
Accessible surface: 513.264	Positive charged surface: 250.366	Negative charged surface: 262.899	Volume: 272.125
Hydrophobic surface: 437.749	Hydrophilic surface: 75.515

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.