MMsINC Database Search


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MMsINC code: MMs03360387

Type: Neutral
Formula: C₁₃H₁₁NOS₂

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N=C1SCC=C

InChI:

InChI=1/C13H11NOS2/c1-2-8-16-13-14-12(15)11(17-13)9-10-6-4-3-5-7-10/h2-7,9H,1,8H2/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5123 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -4.88828	SlogP: 3.5761	Reactive groups: 0

Topological Properties
Globularity: 0.0180944	Sterimol/B1: 2.20101	Sterimol/B2: 3.47863	Sterimol/B3: 3.86485
Sterimol/B4: 5.18782	Sterimol/L: 16.8147

Surface and Volume Properties
Accessible surface: 491.151	Positive charged surface: 236.435	Negative charged surface: 254.716	Volume: 241.5
Hydrophobic surface: 301.041	Hydrophilic surface: 190.11

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.