MMsINC Database Search


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MMsINC code: MMs02142532

Type: Neutral
Formula: C₁₄H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1N1CCOCC1)c1ncn(c1)C

InChI:

InChI=1/C14H18N4O3S/c1-17-10-14(15-11-17)22(19,20)16-12-4-2-3-5-13(12)18-6-8-21-9-7-18/h2-5,10-11,16H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.593 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -2.0751	SlogP: 1.4167	Reactive groups: 0

Topological Properties
Globularity: 0.208863	Sterimol/B1: 3.00313	Sterimol/B2: 3.35523	Sterimol/B3: 5.87587
Sterimol/B4: 7.29808	Sterimol/L: 14.1349

Surface and Volume Properties
Accessible surface: 531.464	Positive charged surface: 386.03	Negative charged surface: 145.434	Volume: 286.875
Hydrophobic surface: 414.3	Hydrophilic surface: 117.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.