MMsINC Database Search


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MMsINC code: MMs02157616

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃O₃S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(=S)N1CCOCC1

InChI:

InChI=1/C16H15Cl2N3O3S/c1-9-12(15(22)19-16(25)21-5-7-23-8-6-21)14(20-24-9)13-10(17)3-2-4-11(13)18/h2-4H,5-8H2,1H3,(H,19,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.804 kcal/mol

Physical Properties
Molecular Weight: 400.286 g/mol	logS: -6.24043	SlogP: 3.30372	Reactive groups: 0

Topological Properties
Globularity: 0.198522	Sterimol/B1: 2.24807	Sterimol/B2: 4.60809	Sterimol/B3: 5.11981
Sterimol/B4: 10.2772	Sterimol/L: 12.937

Surface and Volume Properties
Accessible surface: 591.271	Positive charged surface: 307.189	Negative charged surface: 284.082	Volume: 328
Hydrophobic surface: 495.672	Hydrophilic surface: 95.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.