MMsINC Database Search


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MMsINC code: MMs00270251

Type: Neutral
Formula: C₁₅H₁₃ClN₂OS

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2sccc2)cc1

InChI:

InChI=1/C15H13ClN2OS/c16-11-3-4-13-12(8-11)10(9-18-13)5-6-17-15(19)14-2-1-7-20-14/h1-4,7-9,18H,5-6H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5796 kcal/mol

Physical Properties
Molecular Weight: 304.801 g/mol	logS: -4.19124	SlogP: 3.85527	Reactive groups: 0

Topological Properties
Globularity: 0.0499761	Sterimol/B1: 3.2733	Sterimol/B2: 3.93751	Sterimol/B3: 5.16632
Sterimol/B4: 5.39649	Sterimol/L: 16.4087

Surface and Volume Properties
Accessible surface: 537.838	Positive charged surface: 247.423	Negative charged surface: 286.587	Volume: 274
Hydrophobic surface: 443.753	Hydrophilic surface: 94.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.