MMsINC Database Search


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MMsINC code: MMs02602992

Type: Neutral
Formula: C₁₇H₁₇ClN₄S

SMILES:

Clc1ccc(cc1)Cn1c(nnc1SCCc1ccccc1)N

InChI:

InChI=1/C17H17ClN4S/c18-15-8-6-14(7-9-15)12-22-16(19)20-21-17(22)23-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7815 kcal/mol

Physical Properties
Molecular Weight: 344.87 g/mol	logS: -6.15471	SlogP: 4.16317	Reactive groups: 0

Topological Properties
Globularity: 0.0593185	Sterimol/B1: 2.80277	Sterimol/B2: 4.32816	Sterimol/B3: 5.11427
Sterimol/B4: 5.96638	Sterimol/L: 16.952

Surface and Volume Properties
Accessible surface: 601.879	Positive charged surface: 307.967	Negative charged surface: 293.912	Volume: 320.75
Hydrophobic surface: 458.893	Hydrophilic surface: 142.986

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.