MMsINC Database Search


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MMsINC code: MMs00748597

Type: Neutral
Formula: C₁₀H₁₃NOS₂

SMILES:

S(CCOc1ccc(cc1)C)C(=S)N

InChI:

InChI=1/C10H13NOS2/c1-8-2-4-9(5-3-8)12-6-7-14-10(11)13/h2-5H,6-7H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2201 kcal/mol

Physical Properties
Molecular Weight: 227.352 g/mol	logS: -4.28897	SlogP: 2.35062	Reactive groups: 0

Topological Properties
Globularity: 0.0111761	Sterimol/B1: 2.37792	Sterimol/B2: 2.51226	Sterimol/B3: 3.12328
Sterimol/B4: 4.60277	Sterimol/L: 15.9001

Surface and Volume Properties
Accessible surface: 459.787	Positive charged surface: 251.387	Negative charged surface: 208.4	Volume: 215
Hydrophobic surface: 283.076	Hydrophilic surface: 176.711

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.