MMsINC Database Search


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MMsINC code: MMs02115726

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃S

SMILES:

ClC=1C=Cc2n(C=1)c(CN1CCSCC1)c(n2)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H17Cl2N3S/c19-14-3-1-13(2-4-14)18-16(12-22-7-9-24-10-8-22)23-11-15(20)5-6-17(23)21-18/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4866 kcal/mol

Physical Properties
Molecular Weight: 378.327 g/mol	logS: -5.74111	SlogP: 5.1916	Reactive groups: 0

Topological Properties
Globularity: 0.210324	Sterimol/B1: 3.28979	Sterimol/B2: 3.47253	Sterimol/B3: 4.64209
Sterimol/B4: 8.69067	Sterimol/L: 16.0413

Surface and Volume Properties
Accessible surface: 588.822	Positive charged surface: 293.193	Negative charged surface: 295.629	Volume: 334.5
Hydrophobic surface: 524.314	Hydrophilic surface: 64.508

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

MMs02115727
KEYORGANICS-ZINC04003069