MMsINC Database Search


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MMsINC code: MMs02146665

Type: Neutral
Formula: C₁₅H₁₁ClN₂OS

SMILES:

Clc1ccccc1CSc1nc(ccn1)-c1occc1

InChI:

InChI=1/C15H11ClN2OS/c16-12-5-2-1-4-11(12)10-20-15-17-8-7-13(18-15)14-6-3-9-19-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1505 kcal/mol

Physical Properties
Molecular Weight: 302.785 g/mol	logS: -6.3757	SlogP: 4.9487	Reactive groups: 0

Topological Properties
Globularity: 0.0482743	Sterimol/B1: 2.42529	Sterimol/B2: 3.61881	Sterimol/B3: 5.66764
Sterimol/B4: 5.9366	Sterimol/L: 17.4403

Surface and Volume Properties
Accessible surface: 531.047	Positive charged surface: 265.201	Negative charged surface: 265.846	Volume: 272.625
Hydrophobic surface: 461.333	Hydrophilic surface: 69.714

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.