MMsINC Database Search


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MMsINC code: MMs03237735

Type: Neutral
Formula: C₁₄H₂₅N₃O₂S₂

SMILES:

S(=O)(=O)(N=S(N(CC)CC)N(CC)CC)c1ccccc1

InChI:

InChI=1/C14H25N3O2S2/c1-5-16(6-2)20(17(7-3)8-4)15-21(18,19)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7924 kcal/mol

Physical Properties
Molecular Weight: 331.505 g/mol	logS: -3.35789	SlogP: 2.7959	Reactive groups: 0

Topological Properties
Globularity: 0.206878	Sterimol/B1: 2.4363	Sterimol/B2: 3.86157	Sterimol/B3: 5.26792
Sterimol/B4: 8.40837	Sterimol/L: 14.3543

Surface and Volume Properties
Accessible surface: 546.654	Positive charged surface: 348.678	Negative charged surface: 197.976	Volume: 316.5
Hydrophobic surface: 425.876	Hydrophilic surface: 120.778

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.