MMsINC Database Search


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MMsINC code: MMs00865488

Type: Neutral
Formula: C₁₅H₁₃ClN₂OS

SMILES:

Clc1cc(NC(=O)N2CCSc3c2cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.008 kcal/mol

Physical Properties
Molecular Weight: 304.801 g/mol	logS: -5.05059	SlogP: 4.4842	Reactive groups: 0

Topological Properties
Globularity: 0.0237278	Sterimol/B1: 2.71473	Sterimol/B2: 2.89947	Sterimol/B3: 3.25297
Sterimol/B4: 7.74052	Sterimol/L: 14.5309

Surface and Volume Properties
Accessible surface: 499.007	Positive charged surface: 252.897	Negative charged surface: 246.11	Volume: 268.875
Hydrophobic surface: 433.108	Hydrophilic surface: 65.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.