MMsINC Database Search


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MMsINC code: MMs00312640

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1CCCC)-c1cccnc1

InChI:

InChI=1/C18H21N5O2S/c1-2-3-9-23-17(14-6-4-8-19-11-14)21-22-18(23)26-13-16(24)20-12-15-7-5-10-25-15/h4-8,10-11H,2-3,9,12-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0065 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -5.66429	SlogP: 3.6745	Reactive groups: 0

Topological Properties
Globularity: 0.025208	Sterimol/B1: 2.33847	Sterimol/B2: 2.8287	Sterimol/B3: 4.03008
Sterimol/B4: 9.47129	Sterimol/L: 20.1008

Surface and Volume Properties
Accessible surface: 663.687	Positive charged surface: 420.739	Negative charged surface: 242.948	Volume: 351.375
Hydrophobic surface: 489.608	Hydrophilic surface: 174.079

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.