MMsINC Database Search


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MMsINC code: MMs03703440

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃S

SMILES:

Clc1cc(ccc1Cl)CCNC(=S)Nc1cc(ccc1)C#N

InChI:

InChI=1/C16H13Cl2N3S/c17-14-5-4-11(9-15(14)18)6-7-20-16(22)21-13-3-1-2-12(8-13)10-19/h1-5,8-9H,6-7H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0129 kcal/mol

Physical Properties
Molecular Weight: 350.273 g/mol	logS: -6.29371	SlogP: 4.39415	Reactive groups: 0

Topological Properties
Globularity: 0.0445447	Sterimol/B1: 3.07213	Sterimol/B2: 3.21784	Sterimol/B3: 3.80891
Sterimol/B4: 6.71655	Sterimol/L: 18.0398

Surface and Volume Properties
Accessible surface: 586.72	Positive charged surface: 258.023	Negative charged surface: 328.697	Volume: 309.75
Hydrophobic surface: 421.999	Hydrophilic surface: 164.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.