MMsINC Database Search


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MMsINC code: MMs01310236

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂S

SMILES:

Clc1cc(OC)c(NC(=O)CSc2nccn2C)cc1C

InChI:

InChI=1/C14H16ClN3O2S/c1-9-6-11(12(20-3)7-10(9)15)17-13(19)8-21-14-16-4-5-18(14)2/h4-7H,8H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5994 kcal/mol

Physical Properties
Molecular Weight: 325.82 g/mol	logS: -4.44782	SlogP: 3.48052	Reactive groups: 0

Topological Properties
Globularity: 0.0182474	Sterimol/B1: 1.99927	Sterimol/B2: 2.53242	Sterimol/B3: 3.55704
Sterimol/B4: 8.89314	Sterimol/L: 17.3192

Surface and Volume Properties
Accessible surface: 569.081	Positive charged surface: 383.861	Negative charged surface: 185.22	Volume: 291.5
Hydrophobic surface: 456.896	Hydrophilic surface: 112.185

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

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Ions/Tautomers related molecules: no related molecules available.