MMsINC Database Search


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MMsINC code: MMs03174183

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CSc2ncccn2)c(OC)cc1OC

InChI:

InChI=1/C14H14ClN3O3S/c1-20-11-7-12(21-2)10(6-9(11)15)18-13(19)8-22-14-16-4-3-5-17-14/h3-7H,8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7951 kcal/mol

Physical Properties
Molecular Weight: 339.803 g/mol	logS: -4.74236	SlogP: 2.878	Reactive groups: 0

Topological Properties
Globularity: 0.0107339	Sterimol/B1: 2.5109	Sterimol/B2: 2.51773	Sterimol/B3: 2.75812
Sterimol/B4: 8.65376	Sterimol/L: 18.6132

Surface and Volume Properties
Accessible surface: 580.848	Positive charged surface: 393.763	Negative charged surface: 187.084	Volume: 293.625
Hydrophobic surface: 464.64	Hydrophilic surface: 116.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.