MMsINC Database Search


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MMsINC code: MMs02156019

Type: Neutral
Formula: C₁₈H₂₇N₃O₂S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)NC2CCCCC2)cc1

InChI:

InChI=1/C18H27N3O2S2/c22-25(23,21-13-5-2-6-14-21)17-11-9-16(10-12-17)20-18(24)19-15-7-3-1-4-8-15/h9-12,15H,1-8,13-14H2,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6235 kcal/mol

Physical Properties
Molecular Weight: 381.565 g/mol	logS: -4.78368	SlogP: 3.4803	Reactive groups: 0

Topological Properties
Globularity: 0.0318152	Sterimol/B1: 3.85442	Sterimol/B2: 3.86013	Sterimol/B3: 4.13747
Sterimol/B4: 4.8235	Sterimol/L: 19.7328

Surface and Volume Properties
Accessible surface: 641.053	Positive charged surface: 437.784	Negative charged surface: 203.269	Volume: 357.25
Hydrophobic surface: 506.816	Hydrophilic surface: 134.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.