MMsINC Database Search


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MMsINC code: MMs01429667

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄O₂S

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)c1ncccn1)c(Cl)c(OC)cc2

InChI:

InChI=1/C18H16Cl2N4O2S/c1-26-12-4-3-11-13(19)16(27-15(11)14(12)20)17(25)23-7-9-24(10-8-23)18-21-5-2-6-22-18/h2-6H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.023 kcal/mol

Physical Properties
Molecular Weight: 423.324 g/mol	logS: -5.97252	SlogP: 3.9691	Reactive groups: 0

Topological Properties
Globularity: 0.0492996	Sterimol/B1: 3.48803	Sterimol/B2: 4.33378	Sterimol/B3: 4.82428
Sterimol/B4: 6.61065	Sterimol/L: 19.2703

Surface and Volume Properties
Accessible surface: 631.227	Positive charged surface: 397.549	Negative charged surface: 228.237	Volume: 352.625
Hydrophobic surface: 569.832	Hydrophilic surface: 61.395

Pharmacophoric Properties
Hydrogen bond donors: 0	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.