MMsINC Database Search


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MMsINC code: MMs00636708

Type: Neutral
Formula: C₁₆H₁₉ClN₆OS

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)CSc2nc(N)cc(n2)N)cc1

InChI:

InChI=1/C16H19ClN6OS/c17-11-1-3-12(4-2-11)22-5-7-23(8-6-22)15(24)10-25-16-20-13(18)9-14(19)21-16/h1-4,9H,5-8,10H2,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1988 kcal/mol

Physical Properties
Molecular Weight: 378.888 g/mol	logS: -4.64662	SlogP: 1.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0387989	Sterimol/B1: 3.16401	Sterimol/B2: 3.25411	Sterimol/B3: 4.15841
Sterimol/B4: 6.47049	Sterimol/L: 19.9085

Surface and Volume Properties
Accessible surface: 629.048	Positive charged surface: 385.892	Negative charged surface: 243.156	Volume: 333.125
Hydrophobic surface: 367.735	Hydrophilic surface: 261.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.