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MMsINC code: MMs00215438

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2C)-c2cccnc2)ccc1C

InChI:

InChI=1/C17H16ClN5OS/c1-11-5-6-13(8-14(11)18)20-15(24)10-25-17-22-21-16(23(17)2)12-4-3-7-19-9-12/h3-9H,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8673 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -5.81924	SlogP: 3.92892	Reactive groups: 0

Topological Properties
Globularity: 0.0116124	Sterimol/B1: 2.65017	Sterimol/B2: 3.13938	Sterimol/B3: 3.39627
Sterimol/B4: 4.69671	Sterimol/L: 21.3771

Surface and Volume Properties
Accessible surface: 628.624	Positive charged surface: 374.053	Negative charged surface: 254.571	Volume: 332.5
Hydrophobic surface: 495.372	Hydrophilic surface: 133.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.