MMsINC Database Search


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MMsINC code: MMs02817949

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1ccccc1NC(=S)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C14H14ClN3S/c1-9-7-10(2)16-13(8-9)18-14(19)17-12-6-4-3-5-11(12)15/h3-8H,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.166 kcal/mol

Physical Properties
Molecular Weight: 291.806 g/mol	logS: -5.04341	SlogP: 4.16074	Reactive groups: 0

Topological Properties
Globularity: 0.0267996	Sterimol/B1: 2.8067	Sterimol/B2: 3.42042	Sterimol/B3: 3.43705
Sterimol/B4: 6.21383	Sterimol/L: 15.5472

Surface and Volume Properties
Accessible surface: 511.914	Positive charged surface: 274.191	Negative charged surface: 237.723	Volume: 266.625
Hydrophobic surface: 431.706	Hydrophilic surface: 80.208

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.