MMsINC Database Search


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MMsINC code: MMs01009082

Type: Neutral
Formula: C₂₁H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCn2c3c(nc12)cccc3)c1cc2CCCN(c2cc1)C(=O)CC

InChI:

InChI=1/C21H22N4O3S/c1-2-20(26)23-11-5-6-15-14-16(9-10-18(15)23)29(27,28)25-13-12-24-19-8-4-3-7-17(19)22-21(24)25/h3-4,7-10,14H,2,5-6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.118 kcal/mol

Physical Properties
Molecular Weight: 410.498 g/mol	logS: -4.87746	SlogP: 3.20077	Reactive groups: 0

Topological Properties
Globularity: 0.0847515	Sterimol/B1: 1.969	Sterimol/B2: 3.36342	Sterimol/B3: 5.23268
Sterimol/B4: 8.79282	Sterimol/L: 16.2699

Surface and Volume Properties
Accessible surface: 652.745	Positive charged surface: 419.535	Negative charged surface: 233.21	Volume: 371.125
Hydrophobic surface: 526.02	Hydrophilic surface: 126.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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.