MMsINC Database Search


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MMsINC code: MMs01438115

Type: Neutral
Formula: C₁₇H₁₆ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SC(C)c2ccccc2)n1C

InChI:

InChI=1/C17H16ClN3S/c1-12(13-6-4-3-5-7-13)22-17-20-19-16(21(17)2)14-8-10-15(18)11-9-14/h3-12H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0178 kcal/mol

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

Topological Properties
Globularity: 0.0410359	Sterimol/B1: 2.1795	Sterimol/B2: 2.76565	Sterimol/B3: 5.0226
Sterimol/B4: 5.12843	Sterimol/L: 19.3744

Surface and Volume Properties
Accessible surface: 570.93	Positive charged surface: 291.755	Negative charged surface: 279.175	Volume: 307.375
Hydrophobic surface: 494.147	Hydrophilic surface: 76.783

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.