MMsINC Database Search


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MMsINC code: MMs03543972

Type: Neutral
Formula: C₁₇H₁₅ClN₄S

SMILES:

Clc1cc(ccc1)-c1nnc(SC\C=C/c2ccccc2)n1N

InChI:

InChI=1/C17H15ClN4S/c18-15-10-4-9-14(12-15)16-20-21-17(22(16)19)23-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11,19H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6826 kcal/mol

Physical Properties
Molecular Weight: 342.854 g/mol	logS: -7.28012	SlogP: 4.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0540091	Sterimol/B1: 2.52826	Sterimol/B2: 2.76141	Sterimol/B3: 4.28753
Sterimol/B4: 7.32298	Sterimol/L: 16.8001

Surface and Volume Properties
Accessible surface: 586.036	Positive charged surface: 278.567	Negative charged surface: 307.47	Volume: 313.375
Hydrophobic surface: 454.412	Hydrophilic surface: 131.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.