MMsINC Database Search


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MMsINC code: MMs00149411

Type: Neutral
Formula: C₁₆H₁₁ClN₆OS

SMILES:

Clc1ccc(nc1)NC(=O)CSc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C16H11ClN6OS/c17-9-5-6-12(18-7-9)20-13(24)8-25-16-21-15-14(22-23-16)10-3-1-2-4-11(10)19-15/h1-7H,8H2,(H,18,20,24)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0538 kcal/mol

Physical Properties
Molecular Weight: 370.824 g/mol	logS: -6.55742	SlogP: 3.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0016651	Sterimol/B1: 2.23964	Sterimol/B2: 2.51016	Sterimol/B3: 2.53299
Sterimol/B4: 5.57833	Sterimol/L: 21.8931

Surface and Volume Properties
Accessible surface: 607.124	Positive charged surface: 302.824	Negative charged surface: 298.457	Volume: 307.875
Hydrophobic surface: 418.979	Hydrophilic surface: 188.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.