MMsINC Database Search


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MMsINC code: MMs02141198

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂OS

SMILES:

Clc1sc(Cl)cc1C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C15H16Cl2N2OS/c1-3-19(4-2)11-7-5-10(6-8-11)18-15(20)12-9-13(16)21-14(12)17/h5-9H,3-4H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1552 kcal/mol

Physical Properties
Molecular Weight: 343.278 g/mol	logS: -5.68155	SlogP: 5.1534	Reactive groups: 0

Topological Properties
Globularity: 0.0309229	Sterimol/B1: 2.33298	Sterimol/B2: 2.87079	Sterimol/B3: 3.36844
Sterimol/B4: 6.59906	Sterimol/L: 16.2395

Surface and Volume Properties
Accessible surface: 567.282	Positive charged surface: 260.685	Negative charged surface: 306.597	Volume: 303.875
Hydrophobic surface: 476.611	Hydrophilic surface: 90.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.