MMsINC Database Search


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MMsINC code: MMs00496237

Type: Neutral
Formula: C₁₄H₁₉N₅O₃S

SMILES:

S(=O)(=O)(N=C1NCN(CN1)CC=C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H19N5O3S/c1-3-8-19-9-15-14(16-10-19)18-23(21,22)13-6-4-12(5-7-13)17-11(2)20/h3-7H,1,8-10H2,2H3,(H,17,20)(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.49493 kcal/mol

Physical Properties
Molecular Weight: 337.404 g/mol	logS: -1.90946	SlogP: 0.2855	Reactive groups: 0

Topological Properties
Globularity: 0.0347496	Sterimol/B1: 3.32919	Sterimol/B2: 3.54962	Sterimol/B3: 3.80658
Sterimol/B4: 3.99447	Sterimol/L: 20.4546

Surface and Volume Properties
Accessible surface: 592.953	Positive charged surface: 363.116	Negative charged surface: 229.838	Volume: 303.125
Hydrophobic surface: 346.574	Hydrophilic surface: 246.379

Pharmacophoric Properties
Hydrogen bond donors: 3	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.