MMsINC Database Search


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MMsINC code: MMs00134113

Type: Neutral
Formula: C₁₃H₁₄ClN₅OS

SMILES:

Clc1cccc(NC(=O)CSc2nc(N)cc(n2)N)c1C

InChI:

InChI=1/C13H14ClN5OS/c1-7-8(14)3-2-4-9(7)17-12(20)6-21-13-18-10(15)5-11(16)19-13/h2-5H,6H2,1H3,(H,17,20)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4625 kcal/mol

Physical Properties
Molecular Weight: 323.808 g/mol	logS: -4.86635	SlogP: 2.33362	Reactive groups: 0

Topological Properties
Globularity: 0.0156413	Sterimol/B1: 2.28746	Sterimol/B2: 2.38755	Sterimol/B3: 3.16806
Sterimol/B4: 6.51664	Sterimol/L: 17.5638

Surface and Volume Properties
Accessible surface: 554.587	Positive charged surface: 315.986	Negative charged surface: 238.601	Volume: 278.375
Hydrophobic surface: 303.182	Hydrophilic surface: 251.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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.