MMsINC Database Search


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MMsINC code: MMs01282970

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1ccc(nc1)NC(=O)CSc1nnc(n1Cc1ccccc1)C

InChI:

InChI=1/C17H16ClN5OS/c1-12-21-22-17(23(12)10-13-5-3-2-4-6-13)25-11-16(24)20-15-8-7-14(18)9-19-15/h2-9H,10-11H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8397 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -5.04456	SlogP: 3.68042	Reactive groups: 0

Topological Properties
Globularity: 0.0361111	Sterimol/B1: 2.55966	Sterimol/B2: 3.16984	Sterimol/B3: 3.53346
Sterimol/B4: 7.99285	Sterimol/L: 18.6656

Surface and Volume Properties
Accessible surface: 620.034	Positive charged surface: 334.653	Negative charged surface: 285.381	Volume: 333.25
Hydrophobic surface: 483.415	Hydrophilic surface: 136.619

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.