MMsINC Database Search


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MMsINC code: MMs03420099

Type: Neutral
Formula: C₁₇H₂₁N₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(N2CCCCC2)ccn1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H21N5O3S/c1-13(23)19-14-5-7-15(8-6-14)26(24,25)21-17-18-10-9-16(20-17)22-11-3-2-4-12-22/h5-10H,2-4,11-12H2,1H3,(H,19,23)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9775 kcal/mol

Physical Properties
Molecular Weight: 375.453 g/mol	logS: -3.75359	SlogP: 2.2261	Reactive groups: 0

Topological Properties
Globularity: 0.101753	Sterimol/B1: 2.475	Sterimol/B2: 4.20928	Sterimol/B3: 4.55761
Sterimol/B4: 8.08744	Sterimol/L: 17.9967

Surface and Volume Properties
Accessible surface: 615.541	Positive charged surface: 412.521	Negative charged surface: 203.02	Volume: 335.125
Hydrophobic surface: 447.628	Hydrophilic surface: 167.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.