MMsINC Database Search


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MMsINC code: MMs02682641

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S=C1N=C(NC2CCCCC2)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C16H21N3O2S/c1-20-13-8-11-12(9-14(13)21-2)18-16(22)19-15(11)17-10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9902 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -4.83953	SlogP: 3.0831	Reactive groups: 0

Topological Properties
Globularity: 0.0457402	Sterimol/B1: 2.46951	Sterimol/B2: 3.25072	Sterimol/B3: 3.56101
Sterimol/B4: 10.4865	Sterimol/L: 16.5975

Surface and Volume Properties
Accessible surface: 570.417	Positive charged surface: 418.377	Negative charged surface: 152.04	Volume: 304
Hydrophobic surface: 436.602	Hydrophilic surface: 133.815

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.