MMsINC Database Search


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MMsINC code: MMs02127019

Type: Neutral
Formula: C₁₆H₁₃ClN₂OS

SMILES:

Clc1c2c(sc1C(=O)NCCc1ncccc1)cccc2

InChI:

InChI=1/C16H13ClN2OS/c17-14-12-6-1-2-7-13(12)21-15(14)16(20)19-10-8-11-5-3-4-9-18-11/h1-7,9H,8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0402 kcal/mol

Physical Properties
Molecular Weight: 316.812 g/mol	logS: -4.6428	SlogP: 3.92217	Reactive groups: 0

Topological Properties
Globularity: 0.0178247	Sterimol/B1: 2.73391	Sterimol/B2: 3.11865	Sterimol/B3: 4.46668
Sterimol/B4: 4.53625	Sterimol/L: 18.4157

Surface and Volume Properties
Accessible surface: 554.868	Positive charged surface: 289.401	Negative charged surface: 259.932	Volume: 284.75
Hydrophobic surface: 508.277	Hydrophilic surface: 46.591

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.