MMsINC Database Search


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MMsINC code: MMs00633588

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S

SMILES:

S=C(Nc1cc2OCOc2cc1)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H17N5O2S/c24-16(19-12-2-3-13-14(10-12)23-11-22-13)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.713 kcal/mol

Physical Properties
Molecular Weight: 343.411 g/mol	logS: -4.10607	SlogP: 1.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0567521	Sterimol/B1: 3.31896	Sterimol/B2: 3.73314	Sterimol/B3: 4.02253
Sterimol/B4: 7.48695	Sterimol/L: 17.7118

Surface and Volume Properties
Accessible surface: 567.444	Positive charged surface: 405.663	Negative charged surface: 161.781	Volume: 306.75
Hydrophobic surface: 399.464	Hydrophilic surface: 167.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.