MMsINC Database Search


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MMsINC code: MMs01350403

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂OS₂

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)CSc1sc2c(n1)cccc2

InChI:

InChI=1/C17H14Cl2N2OS2/c18-12-6-5-11(13(19)9-12)7-8-20-16(22)10-23-17-21-14-3-1-2-4-15(14)24-17/h1-6,9H,7-8,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2173 kcal/mol

Physical Properties
Molecular Weight: 397.35 g/mol	logS: -7.16365	SlogP: 5.05407	Reactive groups: 0

Topological Properties
Globularity: 0.024525	Sterimol/B1: 3.42312	Sterimol/B2: 3.56777	Sterimol/B3: 4.24067
Sterimol/B4: 4.7196	Sterimol/L: 22.3126

Surface and Volume Properties
Accessible surface: 636.632	Positive charged surface: 274.594	Negative charged surface: 362.038	Volume: 335.25
Hydrophobic surface: 513.752	Hydrophilic surface: 122.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.