MMsINC Database Search


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MMsINC code: MMs00355056

Type: Neutral
Formula: C₁₅H₁₉N₅O₃S

SMILES:

S(=O)(=O)(Nc1cnc(nc1C)C)c1ccc(NC(=O)NCC)cc1

InChI:

InChI=1/C15H19N5O3S/c1-4-16-15(21)19-12-5-7-13(8-6-12)24(22,23)20-14-9-17-11(3)18-10(14)2/h5-9,20H,4H2,1-3H3,(H2,16,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1147 kcal/mol

Physical Properties
Molecular Weight: 349.415 g/mol	logS: -2.62578	SlogP: 2.03564	Reactive groups: 0

Topological Properties
Globularity: 0.0844831	Sterimol/B1: 4.18785	Sterimol/B2: 4.21703	Sterimol/B3: 4.74101
Sterimol/B4: 6.68608	Sterimol/L: 17.7326

Surface and Volume Properties
Accessible surface: 603.811	Positive charged surface: 382.071	Negative charged surface: 221.74	Volume: 312.375
Hydrophobic surface: 407.316	Hydrophilic surface: 196.495

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.