MMsINC Database Search


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MMsINC code: MMs03279465

Type: Neutral
Formula: C₁₈H₂₅N₅O₃S

SMILES:

S=C1N(C)C(=NN1CN1CCN(CC1)C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H25N5O3S/c1-4-26-18(24)22-11-9-21(10-12-22)13-23-17(27)20(2)16(19-23)14-5-7-15(25-3)8-6-14/h5-8H,4,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7573 kcal/mol

Physical Properties
Molecular Weight: 391.496 g/mol	logS: -3.41127	SlogP: 1.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0368407	Sterimol/B1: 1.969	Sterimol/B2: 3.17647	Sterimol/B3: 3.78046
Sterimol/B4: 10.4637	Sterimol/L: 18.6781

Surface and Volume Properties
Accessible surface: 673.967	Positive charged surface: 501.316	Negative charged surface: 172.651	Volume: 368.25
Hydrophobic surface: 517.642	Hydrophilic surface: 156.325

Pharmacophoric Properties
Hydrogen bond donors: 0	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.