MMsINC Database Search


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MMsINC code: MMs00708971

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H21N5O2S/c1-25-16(24)13-14-3-5-15(6-4-14)21-18(26)23-11-9-22(10-12-23)17-19-7-2-8-20-17/h2-8H,9-13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.581 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -4.59417	SlogP: 1.71107	Reactive groups: 1

Topological Properties
Globularity: 0.0356736	Sterimol/B1: 3.07132	Sterimol/B2: 3.12874	Sterimol/B3: 4.3331
Sterimol/B4: 5.67712	Sterimol/L: 21.9051

Surface and Volume Properties
Accessible surface: 643.949	Positive charged surface: 484.042	Negative charged surface: 159.907	Volume: 346.25
Hydrophobic surface: 514.305	Hydrophilic surface: 129.644

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.