MMsINC Database Search


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MMsINC code: MMs01592150

Type: Neutral
Formula: C₁₇H₁₆ClN₅O₂S

SMILES:

Clc1ncccc1NC(=O)CSc1nnc(n1C)-c1ccccc1OC

InChI:

InChI=1/C17H16ClN5O2S/c1-23-16(11-6-3-4-8-13(11)25-2)21-22-17(23)26-10-14(24)20-12-7-5-9-19-15(12)18/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)=105.926 kcal/mol

Physical Properties
Molecular Weight: 389.867 g/mol	logS: -6.02041	SlogP: 3.6291	Reactive groups: 0

Topological Properties
Globularity: 0.0161649	Sterimol/B1: 2.1685	Sterimol/B2: 2.3091	Sterimol/B3: 3.73357
Sterimol/B4: 7.53256	Sterimol/L: 20.4744

Surface and Volume Properties
Accessible surface: 642.152	Positive charged surface: 390.889	Negative charged surface: 251.262	Volume: 340.375
Hydrophobic surface: 508.717	Hydrophilic surface: 133.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.