MMsINC Database Search


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MMsINC code: MMs01345113

Type: Neutral
Formula: C₂₃H₁₅ClN₂OS₂

SMILES:

Clc1cc2N(c3c(Sc2cc1)cccc3)CC(Sc1c2ncccc2ccc1)=O

InChI:

InChI=1/C23H15ClN2OS2/c24-16-10-11-20-18(13-16)26(17-7-1-2-8-19(17)28-20)14-22(27)29-21-9-3-5-15-6-4-12-25-23(15)21/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.587 kcal/mol

Physical Properties
Molecular Weight: 434.971 g/mol	logS: -8.26608	SlogP: 6.8098	Reactive groups: 0

Topological Properties
Globularity: 0.0873973	Sterimol/B1: 3.10386	Sterimol/B2: 3.45488	Sterimol/B3: 4.17816
Sterimol/B4: 10.4588	Sterimol/L: 14.6102

Surface and Volume Properties
Accessible surface: 630.896	Positive charged surface: 291.117	Negative charged surface: 334.644	Volume: 383.25
Hydrophobic surface: 535.924	Hydrophilic surface: 94.972

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

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Ions/Tautomers related molecules: no related molecules available.