MMsINC Database Search


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MMsINC code: MMs01658765

Type: Neutral
Formula: C₁₇H₁₆ClN₃S

SMILES:

Clc1ccccc1C(Sc1nnc(n1C)-c1ccccc1)C

InChI:

InChI=1/C17H16ClN3S/c1-12(14-10-6-7-11-15(14)18)22-17-20-19-16(21(17)2)13-8-4-3-5-9-13/h3-12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8488 kcal/mol

Physical Properties
Molecular Weight: 329.855 g/mol	logS: -7.01559	SlogP: 5.4435	Reactive groups: 0

Topological Properties
Globularity: 0.0259101	Sterimol/B1: 2.38665	Sterimol/B2: 2.97566	Sterimol/B3: 4.64833
Sterimol/B4: 5.50673	Sterimol/L: 18.1544

Surface and Volume Properties
Accessible surface: 552.116	Positive charged surface: 287.688	Negative charged surface: 264.428	Volume: 306.625
Hydrophobic surface: 483.28	Hydrophilic surface: 68.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.