MMsINC Database Search


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MMsINC code: MMs00526563

Type: Neutral
Formula: C₁₇H₁₀Cl₂N₂OS

SMILES:

Clc1ccccc1CSc1oc2c3ncccc3c(Cl)cc2n1

InChI:

InChI=1/C17H10Cl2N2OS/c18-12-6-2-1-4-10(12)9-23-17-21-14-8-13(19)11-5-3-7-20-15(11)16(14)22-17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7223 kcal/mol

Physical Properties
Molecular Weight: 361.252 g/mol	logS: -7.46305	SlogP: 6.2415	Reactive groups: 0

Topological Properties
Globularity: 0.0390386	Sterimol/B1: 2.42019	Sterimol/B2: 4.30322	Sterimol/B3: 5.47432
Sterimol/B4: 5.94315	Sterimol/L: 18.1395

Surface and Volume Properties
Accessible surface: 572.473	Positive charged surface: 258.221	Negative charged surface: 308.57	Volume: 301.875
Hydrophobic surface: 471.242	Hydrophilic surface: 101.231

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: 1

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Ions/Tautomers related molecules: no related molecules available.