MMsINC Database Search


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MMsINC code: MMs03677833

Type: Neutral
Formula: C₁₄H₁₅NOS₂

SMILES:

s1cccc1CSCC(=O)NCc1ccccc1

InChI:

InChI=1/C14H15NOS2/c16-14(11-17-10-13-7-4-8-18-13)15-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4664 kcal/mol

Physical Properties
Molecular Weight: 277.412 g/mol	logS: -4.09746	SlogP: 3.8305	Reactive groups: 0

Topological Properties
Globularity: 0.0351509	Sterimol/B1: 2.40884	Sterimol/B2: 3.61078	Sterimol/B3: 3.94103
Sterimol/B4: 4.23675	Sterimol/L: 18.6101

Surface and Volume Properties
Accessible surface: 545.882	Positive charged surface: 293.296	Negative charged surface: 252.586	Volume: 264.375
Hydrophobic surface: 457.302	Hydrophilic surface: 88.58

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.