MMsINC Database Search


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MMsINC code: MMs01003116

Type: Neutral
Formula: C₁₇H₂₄N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1c(n[nH]c1C)C

InChI:

InChI=1/C17H24N4O2S/c1-12-6-5-7-16(13(12)2)20-8-10-21(11-9-20)24(22,23)17-14(3)18-19-15(17)4/h5-7H,8-11H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.803 kcal/mol

Physical Properties
Molecular Weight: 348.471 g/mol	logS: -2.86624	SlogP: 2.15428	Reactive groups: 0

Topological Properties
Globularity: 0.181122	Sterimol/B1: 4.32701	Sterimol/B2: 4.41786	Sterimol/B3: 4.8243
Sterimol/B4: 4.85877	Sterimol/L: 14.3117

Surface and Volume Properties
Accessible surface: 562.992	Positive charged surface: 354.235	Negative charged surface: 208.757	Volume: 331.125
Hydrophobic surface: 445.274	Hydrophilic surface: 117.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.