MMsINC Database Search


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MMsINC code: MMs02354468

Type: Neutral
Formula: C₁₁H₁₅NOS₂

SMILES:

S(C(SC(CN)C)=O)c1cc(ccc1)C

InChI:

InChI=1/C11H15NOS2/c1-8-4-3-5-10(6-8)15-11(13)14-9(2)7-12/h3-6,9H,7,12H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.704 kcal/mol

Physical Properties
Molecular Weight: 241.379 g/mol	logS: -4.33392	SlogP: 3.28752	Reactive groups: 0

Topological Properties
Globularity: 0.0632982	Sterimol/B1: 2.26824	Sterimol/B2: 2.86374	Sterimol/B3: 4.89902
Sterimol/B4: 6.11181	Sterimol/L: 13.973

Surface and Volume Properties
Accessible surface: 475.8	Positive charged surface: 285.026	Negative charged surface: 190.775	Volume: 231.25
Hydrophobic surface: 312.738	Hydrophilic surface: 163.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02354469
NCID-ZINC01731665