MMsINC Database Search


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MMsINC code: MMs00631351

Type: Neutral
Formula: C₁₇H₁₅ClN₄S

SMILES:

Clc1cc(ccc1)CSc1nnc(n1CC=C)-c1ccncc1

InChI:

InChI=1/C17H15ClN4S/c1-2-10-22-16(14-6-8-19-9-7-14)20-21-17(22)23-12-13-4-3-5-15(18)11-13/h2-9,11H,1,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.66 kcal/mol

Physical Properties
Molecular Weight: 342.854 g/mol	logS: -5.92647	SlogP: 5.0046	Reactive groups: 0

Topological Properties
Globularity: 0.0490267	Sterimol/B1: 2.2632	Sterimol/B2: 3.52859	Sterimol/B3: 4.6471
Sterimol/B4: 7.83492	Sterimol/L: 17.4469

Surface and Volume Properties
Accessible surface: 591.678	Positive charged surface: 323.445	Negative charged surface: 268.233	Volume: 316
Hydrophobic surface: 460.306	Hydrophilic surface: 131.372

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.