MMsINC Database Search


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MMsINC code: MMs01839550

Type: Neutral
Formula: C₁₇H₁₆ClN₃S

SMILES:

Clc1cc(ccc1)-c1nnc(SCc2cc(ccc2)C)n1C

InChI:

InChI=1/C17H16ClN3S/c1-12-5-3-6-13(9-12)11-22-17-20-19-16(21(17)2)14-7-4-8-15(18)10-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8492 kcal/mol

Physical Properties
Molecular Weight: 329.855 g/mol	logS: -7.1623	SlogP: 5.36182	Reactive groups: 0

Topological Properties
Globularity: 0.0490449	Sterimol/B1: 2.24336	Sterimol/B2: 2.65519	Sterimol/B3: 5.27606
Sterimol/B4: 5.61532	Sterimol/L: 18.2366

Surface and Volume Properties
Accessible surface: 580.285	Positive charged surface: 303.307	Negative charged surface: 276.978	Volume: 308.75
Hydrophobic surface: 506.693	Hydrophilic surface: 73.592

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

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Ions/Tautomers related molecules: no related molecules available.