MMsINC Database Search


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MMsINC code: MMs00454659

Type: Neutral
Formula: C₁₄H₁₇NOS₂

SMILES:

S(CC)C=1C(=O)N(c2c(cccc2)C=1SCC)C

InChI:

InChI=1/C14H17NOS2/c1-4-17-12-10-8-6-7-9-11(10)15(3)14(16)13(12)18-5-2/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.936 kcal/mol

Physical Properties
Molecular Weight: 279.428 g/mol	logS: -4.87848	SlogP: 3.8378	Reactive groups: 0

Topological Properties
Globularity: 0.0954205	Sterimol/B1: 1.99249	Sterimol/B2: 2.63057	Sterimol/B3: 3.69222
Sterimol/B4: 10.218	Sterimol/L: 13.4507

Surface and Volume Properties
Accessible surface: 501.14	Positive charged surface: 334.612	Negative charged surface: 166.528	Volume: 267.375
Hydrophobic surface: 382.415	Hydrophilic surface: 118.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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.