MMsINC Database Search


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MMsINC code: MMs00250255

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc2c(n1CC)cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H24N4O3S/c1-3-25-20-7-5-4-6-19(20)22-21(25)23-12-14-24(15-13-23)29(27,28)18-10-8-17(9-11-18)16(2)26/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.505 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -4.72396	SlogP: 3.0361	Reactive groups: 0

Topological Properties
Globularity: 0.0526388	Sterimol/B1: 2.45552	Sterimol/B2: 4.31952	Sterimol/B3: 4.61942
Sterimol/B4: 7.42643	Sterimol/L: 20.5276

Surface and Volume Properties
Accessible surface: 662.12	Positive charged surface: 395.004	Negative charged surface: 267.116	Volume: 383
Hydrophobic surface: 515.131	Hydrophilic surface: 146.989

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.