MMsINC Database Search


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MMsINC code: MMs02129041

Type: Neutral
Formula: C₁₅H₁₄ClN₃S

SMILES:

Clc1ccc(cc1)CCNc1ncnc2c1scc2C

InChI:

InChI=1/C15H14ClN3S/c1-10-8-20-14-13(10)18-9-19-15(14)17-7-6-11-2-4-12(16)5-3-11/h2-5,8-9H,6-7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8299 kcal/mol

Physical Properties
Molecular Weight: 303.817 g/mol	logS: -4.58882	SlogP: 4.30769	Reactive groups: 0

Topological Properties
Globularity: 0.0459281	Sterimol/B1: 3.61522	Sterimol/B2: 3.6265	Sterimol/B3: 4.36124
Sterimol/B4: 4.7124	Sterimol/L: 18.206

Surface and Volume Properties
Accessible surface: 541.822	Positive charged surface: 296.111	Negative charged surface: 245.712	Volume: 279.375
Hydrophobic surface: 461.43	Hydrophilic surface: 80.392

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.