MMsINC Database Search


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MMsINC code: MMs00075108

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C14H16N4O3S/c1-2-4-13(19)17-11-5-7-12(8-6-11)22(20,21)18-14-15-9-3-10-16-14/h3,5-10H,2,4H2,1H3,(H,17,19)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.56315 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -3.47776	SlogP: 2.016	Reactive groups: 0

Topological Properties
Globularity: 0.0421954	Sterimol/B1: 2.98767	Sterimol/B2: 4.12176	Sterimol/B3: 4.20847
Sterimol/B4: 5.87881	Sterimol/L: 17.6085

Surface and Volume Properties
Accessible surface: 546.752	Positive charged surface: 354.467	Negative charged surface: 192.284	Volume: 282.875
Hydrophobic surface: 365.855	Hydrophilic surface: 180.897

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.