MMsINC Database Search


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MMsINC code: MMs01699039

Type: Neutral
Formula: C₁₆H₁₃ClN₂OS

SMILES:

Clc1cc(ccc1)C(=O)N(Cc1sc2c(n1)cccc2)C

InChI:

InChI=1/C16H13ClN2OS/c1-19(16(20)11-5-4-6-12(17)9-11)10-15-18-13-7-2-3-8-14(13)21-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9931 kcal/mol

Physical Properties
Molecular Weight: 316.812 g/mol	logS: -4.44414	SlogP: 4.4883	Reactive groups: 0

Topological Properties
Globularity: 0.0804356	Sterimol/B1: 2.43953	Sterimol/B2: 2.98969	Sterimol/B3: 4.42471
Sterimol/B4: 7.86632	Sterimol/L: 15.3239

Surface and Volume Properties
Accessible surface: 531.17	Positive charged surface: 270.041	Negative charged surface: 261.13	Volume: 283.875
Hydrophobic surface: 479.01	Hydrophilic surface: 52.16

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.