MMsINC Database Search


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MMsINC code: MMs02428673

Type: Neutral
Formula: C₁₃H₂₁NO₂S₂

SMILES:

S(=O)(=O)(N=S(CCC)CCC)c1ccc(cc1)C

InChI:

InChI=1/C13H21NO2S2/c1-4-10-17(11-5-2)14-18(15,16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0013 kcal/mol

Physical Properties
Molecular Weight: 287.448 g/mol	logS: -4.03519	SlogP: 3.41072	Reactive groups: 0

Topological Properties
Globularity: 0.0973472	Sterimol/B1: 2.02935	Sterimol/B2: 3.07689	Sterimol/B3: 5.18632
Sterimol/B4: 7.75903	Sterimol/L: 15.7783

Surface and Volume Properties
Accessible surface: 528.625	Positive charged surface: 322.396	Negative charged surface: 206.23	Volume: 276
Hydrophobic surface: 417.224	Hydrophilic surface: 111.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.