MMsINC Database Search


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MMsINC code: MMs00638566

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₄S

SMILES:

Clc1cc(Cl)ccc1CSc1nnc(n1CC(C)C)-c1ccncc1

InChI:

InChI=1/C18H18Cl2N4S/c1-12(2)10-24-17(13-5-7-21-8-6-13)22-23-18(24)25-11-14-3-4-15(19)9-16(14)20/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1777 kcal/mol

Physical Properties
Molecular Weight: 393.342 g/mol	logS: -6.89528	SlogP: 6.128	Reactive groups: 0

Topological Properties
Globularity: 0.0561999	Sterimol/B1: 2.64434	Sterimol/B2: 3.30178	Sterimol/B3: 5.14899
Sterimol/B4: 7.11855	Sterimol/L: 18.5614

Surface and Volume Properties
Accessible surface: 615.375	Positive charged surface: 324.016	Negative charged surface: 291.359	Volume: 351.125
Hydrophobic surface: 510.684	Hydrophilic surface: 104.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.