MMsINC Database Search


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MMsINC code: MMs00268580

Type: Neutral
Formula: C₁₂H₁₇NOS₂

SMILES:

S(CCOc1ccccc1C)C(=S)NCC

InChI:

InChI=1/C12H17NOS2/c1-3-13-12(15)16-9-8-14-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2192 kcal/mol

Physical Properties
Molecular Weight: 255.406 g/mol	logS: -4.37831	SlogP: 3.00142	Reactive groups: 0

Topological Properties
Globularity: 0.0116818	Sterimol/B1: 2.37713	Sterimol/B2: 2.50898	Sterimol/B3: 4.18656
Sterimol/B4: 4.56946	Sterimol/L: 17.5119

Surface and Volume Properties
Accessible surface: 518.959	Positive charged surface: 312.22	Negative charged surface: 206.739	Volume: 252
Hydrophobic surface: 384.56	Hydrophilic surface: 134.399

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.